smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1n[nH]nc1[C@H]([NH3+])C1CCC1 ZINC000685953765 538898775 /nfs/dbraw/zinc/89/87/75/538898775.db2.gz PSMRFLAUOXHJSQ-SSDOTTSWSA-N 1 2 224.264 0.781 10 0 BCAELO CCOC(=O)c1n[nH]nc1[C@@H]([NH3+])CC(F)F ZINC000685954576 538899023 /nfs/dbraw/zinc/89/90/23/538899023.db2.gz UJWCLLSPZCHCRJ-BYPYZUCNSA-N 1 2 234.206 0.636 10 0 BCAELO CCOC(=O)C(F)(F)C[NH2+]C[C@H](C)O ZINC000685957256 538904404 /nfs/dbraw/zinc/90/44/04/538904404.db2.gz OUOZCAHSARXVAW-LURJTMIESA-N 1 2 211.208 0.155 10 0 BCAELO COC(=O)c1n[nH]nc1[C@@H]([NH3+])CC(C)C ZINC000685953232 538897435 /nfs/dbraw/zinc/89/74/35/538897435.db2.gz HYHGGOVOYIQCKE-LURJTMIESA-N 1 2 212.253 0.637 10 0 BCAELO CS(=O)(=O)N1CCCC[C@@H]1c1c[nH+]c[nH]1 ZINC000616615357 398174402 /nfs/dbraw/zinc/17/44/02/398174402.db2.gz NNHFGYAUDICNDF-SECBINFHSA-N 1 2 229.305 0.896 10 0 BCAELO CS(=O)(=O)N1CCCC[C@@H]1c1c[nH]c[nH+]1 ZINC000616615357 398174405 /nfs/dbraw/zinc/17/44/05/398174405.db2.gz NNHFGYAUDICNDF-SECBINFHSA-N 1 2 229.305 0.896 10 0 BCAELO Cc1cc([NH3+])ccc1N1CCNC(=O)CC1 ZINC000062100394 178105111 /nfs/dbraw/zinc/10/51/11/178105111.db2.gz DPZPTWCJQCRNCZ-UHFFFAOYSA-N 1 2 219.288 0.904 10 0 BCAELO C[C@@H]1C[C@@H]1[C@@H]1CS(=O)(=O)[C@H](C)C[NH2+]1 ZINC000306466416 398202223 /nfs/dbraw/zinc/20/22/23/398202223.db2.gz FVRRUSVYCRDDDS-HXFLIBJXSA-N 1 2 203.307 0.418 10 0 BCAELO CC[C@](C)(O)C[N@H+](C)Cc1nncn1C ZINC000336712884 398205223 /nfs/dbraw/zinc/20/52/23/398205223.db2.gz VGOSVXOZFXEJGO-JTQLQIEISA-N 1 2 212.297 0.408 10 0 BCAELO CC[C@](C)(O)C[N@@H+](C)Cc1nncn1C ZINC000336712884 398205228 /nfs/dbraw/zinc/20/52/28/398205228.db2.gz VGOSVXOZFXEJGO-JTQLQIEISA-N 1 2 212.297 0.408 10 0 BCAELO CC(=O)N1CC[C@@H](c2ccc[nH+]c2N)C1 ZINC000616612355 349516955 /nfs/dbraw/zinc/51/69/55/349516955.db2.gz STALYRNLPXDBJR-SECBINFHSA-N 1 2 205.261 1.000 10 0 BCAELO CC[C@@H]1C[C@H]1NC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000381615600 398266714 /nfs/dbraw/zinc/26/67/14/398266714.db2.gz VEAIEQJGIARFHA-BWZBUEFSSA-N 1 2 218.247 0.898 10 0 BCAELO CCn1nccc1C[N@@H+]1CCCNC(=O)[C@@H]1C ZINC000189084633 346857674 /nfs/dbraw/zinc/85/76/74/346857674.db2.gz PCOBFYPFGNWLRK-JTQLQIEISA-N 1 2 236.319 0.613 10 0 BCAELO CCn1nccc1C[N@H+]1CCCNC(=O)[C@@H]1C ZINC000189084633 346857678 /nfs/dbraw/zinc/85/76/78/346857678.db2.gz PCOBFYPFGNWLRK-JTQLQIEISA-N 1 2 236.319 0.613 10 0 BCAELO Cc1cccc(CC[N@@H+]2CCO[C@@H](CO)C2)n1 ZINC000399742423 342742303 /nfs/dbraw/zinc/74/23/03/342742303.db2.gz YMRCJICVXSCSPX-CYBMUJFWSA-N 1 2 236.315 0.626 10 0 BCAELO Cc1cccc(CC[N@H+]2CCO[C@@H](CO)C2)n1 ZINC000399742423 342742305 /nfs/dbraw/zinc/74/23/05/342742305.db2.gz YMRCJICVXSCSPX-CYBMUJFWSA-N 1 2 236.315 0.626 10 0 BCAELO COCc1nc(C[NH2+][C@H](C)[C@H]2CCCO2)no1 ZINC000183131339 538965814 /nfs/dbraw/zinc/96/58/14/538965814.db2.gz IEHZAEZIKRLBLD-RKDXNWHRSA-N 1 2 241.291 0.873 10 0 BCAELO O=S1(=O)CC([NH2+]Cc2cc(F)cc(F)c2)C1 ZINC000379907985 538981594 /nfs/dbraw/zinc/98/15/94/538981594.db2.gz LCTWMKZFYPXPKU-UHFFFAOYSA-N 1 2 247.266 0.851 10 0 BCAELO C[NH+](C)Cc1nc2c(c(N)n1)CSC2 ZINC000134716602 342878631 /nfs/dbraw/zinc/87/86/31/342878631.db2.gz JIDKKYCWFXIIJY-UHFFFAOYSA-N 1 2 210.306 0.867 10 0 BCAELO C[C@@H]1[NH2+]CN(C[C@H]2CCSC2)C1=O ZINC000228628630 398325359 /nfs/dbraw/zinc/32/53/59/398325359.db2.gz BJXVYGAVVGIVJR-JGVFFNPUSA-N 1 2 200.307 0.517 10 0 BCAELO CC[C@]1(C(=O)OC)N[C@@H](C)Cc2[nH+]c[nH]c21 ZINC000584883893 343087120 /nfs/dbraw/zinc/08/71/20/343087120.db2.gz WCDWRXFIJGHLPQ-CPCISQLKSA-N 1 2 223.276 0.722 10 0 BCAELO CC[C@]1(C(=O)OC)N[C@H](C)Cc2[nH+]c[nH]c21 ZINC000584883894 343087131 /nfs/dbraw/zinc/08/71/31/343087131.db2.gz WCDWRXFIJGHLPQ-HQJQHLMTSA-N 1 2 223.276 0.722 10 0 BCAELO COc1c(N)[nH+]cnc1N1CC[C@@H](CCO)C1 ZINC000125649937 343174045 /nfs/dbraw/zinc/17/40/45/343174045.db2.gz ZLHAKBYFJKCBTD-QMMMGPOBSA-N 1 2 238.291 0.276 10 0 BCAELO COc1c(N)nc[nH+]c1N1CC[C@@H](CCO)C1 ZINC000125649937 343174046 /nfs/dbraw/zinc/17/40/46/343174046.db2.gz ZLHAKBYFJKCBTD-QMMMGPOBSA-N 1 2 238.291 0.276 10 0 BCAELO CCOC(=O)N1CCOC[C@H](n2cc[nH+]c2)C1 ZINC000616659263 343532443 /nfs/dbraw/zinc/53/24/43/343532443.db2.gz PFTBMNXQKLUSID-SNVBAGLBSA-N 1 2 239.275 0.913 10 0 BCAELO NC(=O)N1CCO[C@H](n2cc[nH+]c2)CC1 ZINC000616666649 343533773 /nfs/dbraw/zinc/53/37/73/343533773.db2.gz PBDIFFPBBHGNOY-QMMMGPOBSA-N 1 2 210.237 0.183 10 0 BCAELO CNc1nc[nH+]c(N)c1Br ZINC000234518731 343571921 /nfs/dbraw/zinc/57/19/21/343571921.db2.gz KXZUEDPBLWWLBZ-UHFFFAOYSA-N 1 2 203.043 0.863 10 0 BCAELO CNc1[nH+]cnc(N)c1Br ZINC000234518731 343571923 /nfs/dbraw/zinc/57/19/23/343571923.db2.gz KXZUEDPBLWWLBZ-UHFFFAOYSA-N 1 2 203.043 0.863 10 0 BCAELO O=C(N=S1(=O)CC[NH2+]CC1)C1CCC1 ZINC000712134897 537784684 /nfs/dbraw/zinc/78/46/84/537784684.db2.gz FCNURVWLFXAHST-UHFFFAOYSA-N 1 2 216.306 0.384 10 0 BCAELO CNc1[nH+]cnc(NCCO)c1Br ZINC000234524387 343580662 /nfs/dbraw/zinc/58/06/62/343580662.db2.gz GALZRKRWUSFPIP-UHFFFAOYSA-N 1 2 247.096 0.685 10 0 BCAELO CNc1nc[nH+]c(NCCO)c1Br ZINC000234524387 343580664 /nfs/dbraw/zinc/58/06/64/343580664.db2.gz GALZRKRWUSFPIP-UHFFFAOYSA-N 1 2 247.096 0.685 10 0 BCAELO O=C(C[NH+]1CCC(O)CC1)c1ccco1 ZINC000049537518 343601341 /nfs/dbraw/zinc/60/13/41/343601341.db2.gz AGJJHYXNDDVXTE-UHFFFAOYSA-N 1 2 209.245 0.919 10 0 BCAELO Cn1nc(Br)c2c[nH+]c(N)nc21 ZINC000166540158 343675591 /nfs/dbraw/zinc/67/55/91/343675591.db2.gz KLPIXDZOKPAZKO-UHFFFAOYSA-N 1 2 228.053 0.708 10 0 BCAELO CCc1nc(C[N@@H+]2C[C@@H](O)C[C@@H]2CO)cs1 ZINC000179184063 346976260 /nfs/dbraw/zinc/97/62/60/346976260.db2.gz RATVZNLIPWZGKJ-ZJUUUORDSA-N 1 2 242.344 0.633 10 0 BCAELO CCc1nc(C[N@H+]2C[C@@H](O)C[C@@H]2CO)cs1 ZINC000179184063 346976263 /nfs/dbraw/zinc/97/62/63/346976263.db2.gz RATVZNLIPWZGKJ-ZJUUUORDSA-N 1 2 242.344 0.633 10 0 BCAELO CC[N@@H+]1CCO[C@H](CNc2nc(C)ns2)C1 ZINC000127181597 343919529 /nfs/dbraw/zinc/91/95/29/343919529.db2.gz SOXDWXOCISMGTL-SECBINFHSA-N 1 2 242.348 0.979 10 0 BCAELO CC[N@H+]1CCO[C@H](CNc2nc(C)ns2)C1 ZINC000127181597 343919532 /nfs/dbraw/zinc/91/95/32/343919532.db2.gz SOXDWXOCISMGTL-SECBINFHSA-N 1 2 242.348 0.979 10 0 BCAELO CC1=[NH+]C=C[C@H](NS(C)(=O)=O)[C@@H]1OC1CC1 ZINC000095721702 187287688 /nfs/dbraw/zinc/28/76/88/187287688.db2.gz HGBPELCIRJHNHD-VHSXEESVSA-N 1 2 244.316 0.440 10 0 BCAELO COC(=O)N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000309941648 344145572 /nfs/dbraw/zinc/14/55/72/344145572.db2.gz BVHNKAZCEURTOP-SNVBAGLBSA-N 1 2 221.260 0.794 10 0 BCAELO O=S1(=O)C=C[C@@H]([NH2+]C/C=C/Cl)C1 ZINC000236015576 344282292 /nfs/dbraw/zinc/28/22/92/344282292.db2.gz VKXRIIGSVUSOEF-RCYFRSRISA-N 1 2 207.682 0.639 10 0 BCAELO CN(C)C(=O)N1CCc2c([nH+]cn2C)C1 ZINC000600581347 344300394 /nfs/dbraw/zinc/30/03/94/344300394.db2.gz MSDRADJZXNRUQV-UHFFFAOYSA-N 1 2 208.265 0.460 10 0 BCAELO CS(=O)(=O)N1CCC[C@H]1c1c[nH+]c[nH]1 ZINC000616610116 344479264 /nfs/dbraw/zinc/47/92/64/344479264.db2.gz NKLMTONVWMRBOR-QMMMGPOBSA-N 1 2 215.278 0.506 10 0 BCAELO CS(=O)(=O)N1CCC[C@H]1c1c[nH]c[nH+]1 ZINC000616610116 344479266 /nfs/dbraw/zinc/47/92/66/344479266.db2.gz NKLMTONVWMRBOR-QMMMGPOBSA-N 1 2 215.278 0.506 10 0 BCAELO CCNC(=O)C[NH2+]Cc1csc(COC)n1 ZINC000381696834 344534540 /nfs/dbraw/zinc/53/45/40/344534540.db2.gz HTFPGXWWZSJVKS-UHFFFAOYSA-N 1 2 243.332 0.515 10 0 BCAELO [NH3+][C@H]1CCCC[C@@H]1NC(=O)C(F)(F)F ZINC000062810251 347082260 /nfs/dbraw/zinc/08/22/60/347082260.db2.gz VYRJWQVTRKFSII-WDSKDSINSA-N 1 2 210.199 0.935 10 0 BCAELO CCOC(=O)[C@@H](C)NCCn1cc[nH+]c1 ZINC000043637908 187293264 /nfs/dbraw/zinc/29/32/64/187293264.db2.gz OZZTXEIYHAPHQG-SECBINFHSA-N 1 2 211.265 0.424 10 0 BCAELO C[NH2+][C@H](Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704317 537881120 /nfs/dbraw/zinc/88/11/20/537881120.db2.gz KLIHJMGZLLNOML-MRVPVSSYSA-N 1 2 231.683 0.606 10 0 BCAELO Cc1cc(NC[C@@H](C)[S@@](C)=O)nc[nH+]1 ZINC000159869870 345574352 /nfs/dbraw/zinc/57/43/52/345574352.db2.gz HXVXFMJCVDFIEM-CLAHSXSESA-N 1 2 213.306 0.964 10 0 BCAELO O[C@@H]1COCC[C@@H]1Nc1cc[nH+]cc1F ZINC000641686777 362607015 /nfs/dbraw/zinc/60/70/15/362607015.db2.gz DZLQMWSPMIQSMI-VHSXEESVSA-N 1 2 212.224 0.204 10 0 BCAELO COC(=O)C(=O)[C@@H]([NH3+])c1ccc(C)cc1 ZINC000669376727 537962955 /nfs/dbraw/zinc/96/29/55/537962955.db2.gz LGZNQOPHMITRQX-VIFPVBQESA-N 1 2 207.229 0.737 10 0 BCAELO C[NH2+][C@@H](c1cnn(C)c1)c1csnn1 ZINC000160378896 346450149 /nfs/dbraw/zinc/45/01/49/346450149.db2.gz QTWWHJJAMKJVSJ-QMMMGPOBSA-N 1 2 209.278 0.580 10 0 BCAELO CCNC(=O)C[NH2+]Cc1n[nH]c2ccccc12 ZINC000589635502 346720323 /nfs/dbraw/zinc/72/03/23/346720323.db2.gz SBXHVQFPOBEJFX-UHFFFAOYSA-N 1 2 232.287 0.789 10 0 BCAELO C[N@H+]([C@@H]1CCC(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000250403435 362803958 /nfs/dbraw/zinc/80/39/58/362803958.db2.gz MOVNBOJBEGHNJY-BDAKNGLRSA-N 1 2 231.317 0.227 10 0 BCAELO C[N@@H+]([C@@H]1CCC(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000250403435 362803962 /nfs/dbraw/zinc/80/39/62/362803962.db2.gz MOVNBOJBEGHNJY-BDAKNGLRSA-N 1 2 231.317 0.227 10 0 BCAELO CC[C@@H]1C(=O)NCC[N@@H+]1[C@H]1CCCC1=O ZINC000251754952 362907612 /nfs/dbraw/zinc/90/76/12/362907612.db2.gz UVMHDAHBFDRGRR-BDAKNGLRSA-N 1 2 210.277 0.318 10 0 BCAELO CC[C@@H]1C(=O)NCC[N@H+]1[C@H]1CCCC1=O ZINC000251754952 362907617 /nfs/dbraw/zinc/90/76/17/362907617.db2.gz UVMHDAHBFDRGRR-BDAKNGLRSA-N 1 2 210.277 0.318 10 0 BCAELO C[C@@H]1CCS(=O)(=O)[C@H]2CCC[C@H]2[NH2+]1 ZINC000251773862 362912772 /nfs/dbraw/zinc/91/27/72/362912772.db2.gz VKZFSEVUPPZRLG-HLTSFMKQSA-N 1 2 203.307 0.704 10 0 BCAELO COC(=O)[C@H](C)[NH2+][C@@H]1CO[C@@H](C2CC2)C1 ZINC000597116255 348663201 /nfs/dbraw/zinc/66/32/01/348663201.db2.gz XGNAGKZZCJORCO-UJNFCWOMSA-N 1 2 213.277 0.705 10 0 BCAELO COC(=O)[C@@H](C)[NH2+][C@@H]1CO[C@H](C2CC2)C1 ZINC000597118346 348663659 /nfs/dbraw/zinc/66/36/59/348663659.db2.gz XGNAGKZZCJORCO-JEZHCXPESA-N 1 2 213.277 0.705 10 0 BCAELO CC(C)n1cc[nH+]c1Cn1ncc(N)n1 ZINC000725250372 538026299 /nfs/dbraw/zinc/02/62/99/538026299.db2.gz HUJXTVCTQLMWBJ-UHFFFAOYSA-N 1 2 206.253 0.686 10 0 BCAELO Cc1nc([C@H](C)[NH2+]CC(N)=O)c(C)s1 ZINC000020083455 180049571 /nfs/dbraw/zinc/04/95/71/180049571.db2.gz REYOBPQDBKYWNO-YFKPBYRVSA-N 1 2 213.306 0.896 10 0 BCAELO C[NH2+][C@H](C(=O)OC)[C@@H](C)n1nccc1C ZINC000725255892 538054476 /nfs/dbraw/zinc/05/44/76/538054476.db2.gz GRPUGTWMFVBGCW-BDAKNGLRSA-N 1 2 211.265 0.514 10 0 BCAELO Cc1ncc(C[NH2+]Cc2nnc[nH]2)s1 ZINC000037919008 180154352 /nfs/dbraw/zinc/15/43/52/180154352.db2.gz CEKOBGWORNAICL-UHFFFAOYSA-N 1 2 209.278 0.859 10 0 BCAELO Cc1ncccc1C[N@@H+]1CCO[C@H](CO)C1 ZINC000128406479 180221563 /nfs/dbraw/zinc/22/15/63/180221563.db2.gz LZLICZKOQSRXAM-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO Cc1ncccc1C[N@H+]1CCO[C@H](CO)C1 ZINC000128406479 180221564 /nfs/dbraw/zinc/22/15/64/180221564.db2.gz LZLICZKOQSRXAM-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO CCOC(=O)C1=C(O)[C@H](F)C[NH2+]CC1 ZINC000725261884 538086998 /nfs/dbraw/zinc/08/69/98/538086998.db2.gz LYGLTQCGKGAMKG-RNFRBKRXSA-N 1 2 203.213 0.066 10 0 BCAELO CCOC(=O)[C@@H]1CC[NH2+]C[C@@H](F)C1=O ZINC000725261884 538087003 /nfs/dbraw/zinc/08/70/03/538087003.db2.gz LYGLTQCGKGAMKG-RNFRBKRXSA-N 1 2 203.213 0.066 10 0 BCAELO Cc1[nH+]cn(CCC[NH+](C)C)c1CC(=O)[O-] ZINC000098124988 180286468 /nfs/dbraw/zinc/28/64/68/180286468.db2.gz YBOBEBLDUWWVHP-UHFFFAOYSA-N 1 2 225.292 0.770 10 0 BCAELO CCOC(=O)CCN1CCn2cc[nH+]c2C1 ZINC000060394384 350500320 /nfs/dbraw/zinc/50/03/20/350500320.db2.gz OJGWPLUPVSYZAX-UHFFFAOYSA-N 1 2 223.276 0.652 10 0 BCAELO OCC[N@@H+]1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616597488 350651602 /nfs/dbraw/zinc/65/16/02/350651602.db2.gz ABUHCICXASOQKV-SNVBAGLBSA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@H+]1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616597488 350651604 /nfs/dbraw/zinc/65/16/04/350651604.db2.gz ABUHCICXASOQKV-SNVBAGLBSA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@@H+]1CCOCC[C@@H]1c1cnc[nH]1 ZINC000616597488 350651607 /nfs/dbraw/zinc/65/16/07/350651607.db2.gz ABUHCICXASOQKV-SNVBAGLBSA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@H+]1CCOCC[C@@H]1c1cnc[nH]1 ZINC000616597488 350651610 /nfs/dbraw/zinc/65/16/10/350651610.db2.gz ABUHCICXASOQKV-SNVBAGLBSA-N 1 2 211.265 0.165 10 0 BCAELO CC(C)[N@@H+]1CCOCC[C@@H]1c1c[nH]nn1 ZINC000616597562 350652367 /nfs/dbraw/zinc/65/23/67/350652367.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@H+]1CCOCC[C@@H]1c1c[nH]nn1 ZINC000616597562 350652370 /nfs/dbraw/zinc/65/23/70/350652370.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@@H+]1CCOCC[C@@H]1c1cnn[nH]1 ZINC000616597562 350652373 /nfs/dbraw/zinc/65/23/73/350652373.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@H+]1CCOCC[C@@H]1c1cnn[nH]1 ZINC000616597562 350652375 /nfs/dbraw/zinc/65/23/75/350652375.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@@H+]1CCOCC[C@@H]1c1cn[nH]n1 ZINC000616597562 350652377 /nfs/dbraw/zinc/65/23/77/350652377.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@H+]1CCOCC[C@@H]1c1cn[nH]n1 ZINC000616597562 350652381 /nfs/dbraw/zinc/65/23/81/350652381.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 1 2 210.281 0.977 10 0 BCAELO OCC[N@@H+]1CCOCC[C@H]1c1cc[nH]n1 ZINC000616598110 350654832 /nfs/dbraw/zinc/65/48/32/350654832.db2.gz ONVHLHBBFRZMTN-JTQLQIEISA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@H+]1CCOCC[C@H]1c1cc[nH]n1 ZINC000616598110 350654836 /nfs/dbraw/zinc/65/48/36/350654836.db2.gz ONVHLHBBFRZMTN-JTQLQIEISA-N 1 2 211.265 0.165 10 0 BCAELO CC(=O)N1CC[NH2+][C@@H](c2ccccc2C(N)=O)C1 ZINC000616601833 350787392 /nfs/dbraw/zinc/78/73/92/350787392.db2.gz IZSWBCRPOXSNAB-GFCCVEGCSA-N 1 2 247.298 0.278 10 0 BCAELO Nc1[nH+]cccc1[C@@H]1CCCN1S(N)(=O)=O ZINC000616609742 350803516 /nfs/dbraw/zinc/80/35/16/350803516.db2.gz HAYBJLRNLWKRCM-QMMMGPOBSA-N 1 2 242.304 0.004 10 0 BCAELO CC(C)N1C(=O)C[NH2+][C@@]12CCSC2 ZINC000306691321 350844906 /nfs/dbraw/zinc/84/49/06/350844906.db2.gz NOZYIOUOHCCWRU-VIFPVBQESA-N 1 2 200.307 0.660 10 0 BCAELO NS(=O)(=O)N1CCCC[C@H]1c1c[nH+]c[nH]1 ZINC000616615983 350852527 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Cc1nnc(C[NH2+]C[C@@H]2CN(C)CCO2)s1 ZINC000309547884 632481155 /nfs/dbraw/zinc/48/11/55/632481155.db2.gz HISZGTMTJVOPMI-SECBINFHSA-N 1 2 242.348 0.267 10 0 BCAELO CCc1cc(N2CCOC[C@@H]2CO)nc(C)[nH+]1 ZINC000168748663 633147972 /nfs/dbraw/zinc/14/79/72/633147972.db2.gz BBMVBQHEOXYYHU-NSHDSACASA-N 1 2 237.303 0.545 10 0 BCAELO C[C@H]1COC[C@H](C)[NH+]1CC1OCCO1 ZINC000182341725 633944029 /nfs/dbraw/zinc/94/40/29/633944029.db2.gz ULPYXCCQMJOAJZ-IUCAKERBSA-N 1 2 201.266 0.469 10 0 BCAELO CCCN[C@](C)(Cn1cc[nH+]c1)C(=O)OC ZINC000045432216 640557280 /nfs/dbraw/zinc/55/72/80/640557280.db2.gz KRJBYDWPWQCFNG-LLVKDONJSA-N 1 2 225.292 0.814 10 0 BCAELO CCOC(=O)[C@@H](CCn1cc[nH+]c1)NC ZINC000062534927 641057454 /nfs/dbraw/zinc/05/74/54/641057454.db2.gz DTGKMYVUBDIIJD-SECBINFHSA-N 1 2 211.265 0.424 10 0 BCAELO COC(=O)[C@H](CCn1cccn1)[NH2+]C1CC1 ZINC000062535593 641057576 /nfs/dbraw/zinc/05/75/76/641057576.db2.gz MWPFCTBRAJUQNK-JTQLQIEISA-N 1 2 223.276 0.567 10 0 BCAELO CC(C)[NH2+][C@H](CCn1cc[nH+]c1)C(=O)[O-] ZINC000062534972 641057875 /nfs/dbraw/zinc/05/78/75/641057875.db2.gz NPHMYEBKZBBGGB-SECBINFHSA-N 1 2 211.265 0.724 10 0 BCAELO CC[NH2+][C@H](CCn1cccn1)C(=O)OC ZINC000062535559 641058287 /nfs/dbraw/zinc/05/82/87/641058287.db2.gz LXRQMJMQQFFCTQ-SECBINFHSA-N 1 2 211.265 0.424 10 0 BCAELO CCOC(=O)[C@H](CCn1cc[nH+]c1)NC ZINC000062534931 641058403 /nfs/dbraw/zinc/05/84/03/641058403.db2.gz DTGKMYVUBDIIJD-VIFPVBQESA-N 1 2 211.265 0.424 10 0 BCAELO COC1CC(Nc2[nH+]cnc3c2cnn3C)C1 ZINC000230597618 641071760 /nfs/dbraw/zinc/07/17/60/641071760.db2.gz BWJBWAUWQTYFET-UHFFFAOYSA-N 1 2 233.275 0.953 10 0 BCAELO c1ncn(CC[NH2+][C@@H]2CCCc3[nH]ncc32)n1 ZINC000353404003 642827159 /nfs/dbraw/zinc/82/71/59/642827159.db2.gz LPRPGFIASMGISI-SNVBAGLBSA-N 1 2 232.291 0.668 10 0 BCAELO C[NH2+][C@](C)(CCn1ccc(C)n1)C(=O)OC ZINC000070686308 643059136 /nfs/dbraw/zinc/05/91/36/643059136.db2.gz LQFCHWMVUZZFEM-LLVKDONJSA-N 1 2 225.292 0.733 10 0 BCAELO C[NH2+][C@@H](CCn1ncc(Cl)c1C)C(=O)OC ZINC000070704641 643066188 /nfs/dbraw/zinc/06/61/88/643066188.db2.gz QFEOUYHINJGVNB-VIFPVBQESA-N 1 2 245.710 0.996 10 0 BCAELO C/C=C/C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000082275541 643290524 /nfs/dbraw/zinc/29/05/24/643290524.db2.gz JQBPYIUAIMUHAD-KXMPLOMGSA-N 1 2 224.304 0.496 10 0 BCAELO CC(C)C(=O)CCC[N@@H+]1CC[C@@H]1C(N)=O ZINC000757142048 643302761 /nfs/dbraw/zinc/30/27/61/643302761.db2.gz GQECYZNKDJWZNE-SECBINFHSA-N 1 2 212.293 0.551 10 0 BCAELO CC(C)C(=O)CCC[N@H+]1CC[C@@H]1C(N)=O ZINC000757142048 643302767 /nfs/dbraw/zinc/30/27/67/643302767.db2.gz GQECYZNKDJWZNE-SECBINFHSA-N 1 2 212.293 0.551 10 0 BCAELO C/C(=C/C(=O)NC[C@H]1C[N@H+](C)CCO1)C1CC1 ZINC000255132413 643474875 /nfs/dbraw/zinc/47/48/75/643474875.db2.gz LHMSAGWFHWRISO-UMAGTOLTSA-N 1 2 238.331 0.790 10 0 BCAELO C/C(=C/C(=O)NC[C@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000255132413 643474879 /nfs/dbraw/zinc/47/48/79/643474879.db2.gz LHMSAGWFHWRISO-UMAGTOLTSA-N 1 2 238.331 0.790 10 0 BCAELO CCOC(=O)C[N@@H+]1CCC[C@@H](C(C)=O)C1 ZINC000082647205 643517661 /nfs/dbraw/zinc/51/76/61/643517661.db2.gz SQNMDBPHNQAXQC-SNVBAGLBSA-N 1 2 213.277 0.851 10 0 BCAELO CCOC(=O)C[N@H+]1CCC[C@@H](C(C)=O)C1 ZINC000082647205 643517668 /nfs/dbraw/zinc/51/76/68/643517668.db2.gz SQNMDBPHNQAXQC-SNVBAGLBSA-N 1 2 213.277 0.851 10 0 BCAELO C[NH2+][C@@](C)(C[C@H](C)n1cncn1)C(=O)OC ZINC000082800459 643526342 /nfs/dbraw/zinc/52/63/42/643526342.db2.gz NZUHQWPNQLZNCS-WPRPVWTQSA-N 1 2 226.280 0.380 10 0 BCAELO [NH3+][C@@]1(C(=O)[O-])CCC[C@H]1CCn1cc[nH+]c1 ZINC000086547931 644149248 /nfs/dbraw/zinc/14/92/48/644149248.db2.gz QUDPMNZARSRTLY-ONGXEEELSA-N 1 2 223.276 0.855 10 0 BCAELO [NH3+]C1(c2ncc(Br)c(=O)[nH]2)CC1 ZINC000757122052 644863650 /nfs/dbraw/zinc/86/36/50/644863650.db2.gz NZSKPVQKFVUIFD-UHFFFAOYSA-N 1 2 230.065 0.893 10 0 BCAELO CN(C[C@@H]1CCCO1)C(=O)C[C@@H]([NH3+])C(F)F ZINC000724772933 711612062 /nfs/dbraw/zinc/61/20/62/711612062.db2.gz VEPNCYXPMOYOGV-JGVFFNPUSA-N 1 2 236.262 0.606 10 0 BCAELO CN(C)Cc1cnc(C[NH2+][C@@H]2C[C@H]2CO)s1 ZINC000378682943 712357338 /nfs/dbraw/zinc/35/73/38/712357338.db2.gz YLYDQOMAUWDNGP-WCBMZHEXSA-N 1 2 241.360 0.675 10 0 BCAELO C[C@@H]([NH2+][C@@H](C)c1cn(C)nn1)C(=O)NC1CC1 ZINC000715881009 712539083 /nfs/dbraw/zinc/53/90/83/712539083.db2.gz WPKONOKWGKUQMT-JGVFFNPUSA-N 1 2 237.307 0.133 10 0 BCAELO [NH3+][C@H](CC(=O)NCC[C@@H]1CCCO1)C(F)F ZINC000724770910 710746214 /nfs/dbraw/zinc/74/62/14/710746214.db2.gz IHXIXCJLFWPNHZ-JGVFFNPUSA-N 1 2 236.262 0.654 10 0 BCAELO Cn1c2ccccc2[nH+]c1N[C@H]1CNOC1 ZINC000722473213 711758443 /nfs/dbraw/zinc/75/84/43/711758443.db2.gz VDNUNSVQBVFEFF-QMMMGPOBSA-N 1 2 218.260 0.889 10 0 BCAELO COC1CC(Nc2nc(C)[nH+]c(N)n2)C1 ZINC000379940946 712634311 /nfs/dbraw/zinc/63/43/11/712634311.db2.gz YYGQMJOAWVRCKD-UHFFFAOYSA-N 1 2 209.253 0.182 10 0 BCAELO COC1CC(Nc2nc(N)nc(C)[nH+]2)C1 ZINC000379940946 712634312 /nfs/dbraw/zinc/63/43/12/712634312.db2.gz YYGQMJOAWVRCKD-UHFFFAOYSA-N 1 2 209.253 0.182 10 0 BCAELO C[C@H]([NH2+]CC(=O)N(C)C1CC1)c1cn(C)nn1 ZINC000720596606 712856733 /nfs/dbraw/zinc/85/67/33/712856733.db2.gz RZHBKHZREREEHC-QMMMGPOBSA-N 1 2 237.307 0.087 10 0 BCAELO CC[C@H](C)[C@@H]([NH3+])c1n[nH]nc1C(=O)OC ZINC000685954029 538898729 /nfs/dbraw/zinc/89/87/29/538898729.db2.gz PXQDXUIJYNRXJV-NTSWFWBYSA-N 1 2 212.253 0.637 10 0 BCAELO CCOC(=O)c1n[nH]nc1[C@@H]([NH3+])C(C)C ZINC000685953201 538897270 /nfs/dbraw/zinc/89/72/70/538897270.db2.gz HMHVYLBTSXYBHC-LURJTMIESA-N 1 2 212.253 0.637 10 0 BCAELO Cc1cc(C[NH2+][C@@H]2CCCNC2=O)no1 ZINC000336735452 178032575 /nfs/dbraw/zinc/03/25/75/178032575.db2.gz OGHOAIRCMIGHBC-SECBINFHSA-N 1 2 209.249 0.351 10 0 BCAELO CC(C)CCOCC[N@@H+]1CCO[C@H](CO)C1 ZINC000086841582 398192156 /nfs/dbraw/zinc/19/21/56/398192156.db2.gz PLOQELYQZCCZKK-LBPRGKRZSA-N 1 2 231.336 0.742 10 0 BCAELO CC(C)CCOCC[N@H+]1CCO[C@H](CO)C1 ZINC000086841582 398192158 /nfs/dbraw/zinc/19/21/58/398192158.db2.gz PLOQELYQZCCZKK-LBPRGKRZSA-N 1 2 231.336 0.742 10 0 BCAELO C[C@@](O)(C[N@@H+]1CCNC(=O)C1)c1ccccc1 ZINC000075665301 398225599 /nfs/dbraw/zinc/22/55/99/398225599.db2.gz RQNKFWNVEXBEAM-CYBMUJFWSA-N 1 2 234.299 0.326 10 0 BCAELO C[C@@](O)(C[N@H+]1CCNC(=O)C1)c1ccccc1 ZINC000075665301 398225603 /nfs/dbraw/zinc/22/56/03/398225603.db2.gz RQNKFWNVEXBEAM-CYBMUJFWSA-N 1 2 234.299 0.326 10 0 BCAELO Cc1cc(N[C@H](C)c2nn[nH]n2)nc(C)[nH+]1 ZINC000044931417 178186720 /nfs/dbraw/zinc/18/67/20/178186720.db2.gz OCFSMMNDIYKMGW-ZCFIWIBFSA-N 1 2 219.252 0.780 10 0 BCAELO Cc1cc([C@@H]2[NH2+]CCNC2=O)ccc1F ZINC000041217149 178242500 /nfs/dbraw/zinc/24/25/00/178242500.db2.gz FQNFLOSQWWELDP-JTQLQIEISA-N 1 2 208.236 0.895 10 0 BCAELO CC(C)S(=O)(=O)N[C@H](C[NH3+])C(F)(F)F ZINC000401643722 538949892 /nfs/dbraw/zinc/94/98/92/538949892.db2.gz JSZQZZFWZRMPNB-RXMQYKEDSA-N 1 2 234.243 0.204 10 0 BCAELO CC(C)S(=O)(=O)N[C@@H](C[NH3+])C(F)(F)F ZINC000401643724 538949983 /nfs/dbraw/zinc/94/99/83/538949983.db2.gz JSZQZZFWZRMPNB-YFKPBYRVSA-N 1 2 234.243 0.204 10 0 BCAELO C[C@@H]([NH2+][C@@H]1CCNC1=O)c1nccs1 ZINC000179066978 538954411 /nfs/dbraw/zinc/95/44/11/538954411.db2.gz LGZFONDRUMTCLS-RNFRBKRXSA-N 1 2 211.290 0.682 10 0 BCAELO C[C@H]([NH2+][C@@H]1CCNC1=O)c1nccs1 ZINC000179066973 538954441 /nfs/dbraw/zinc/95/44/41/538954441.db2.gz LGZFONDRUMTCLS-NKWVEPMBSA-N 1 2 211.290 0.682 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@H+]1Cc1cncs1 ZINC000189095187 346856965 /nfs/dbraw/zinc/85/69/65/346856965.db2.gz PRCDWZUMBMTJHX-MRVPVSSYSA-N 1 2 225.317 0.854 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@@H+]1Cc1cncs1 ZINC000189095187 346856970 /nfs/dbraw/zinc/85/69/70/346856970.db2.gz PRCDWZUMBMTJHX-MRVPVSSYSA-N 1 2 225.317 0.854 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@H+]1Cc1cc[nH]n1 ZINC000189099591 346858159 /nfs/dbraw/zinc/85/81/59/346858159.db2.gz XZLHIMRIYZLOMY-MRVPVSSYSA-N 1 2 208.265 0.120 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@@H+]1Cc1cc[nH]n1 ZINC000189099591 346858160 /nfs/dbraw/zinc/85/81/60/346858160.db2.gz XZLHIMRIYZLOMY-MRVPVSSYSA-N 1 2 208.265 0.120 10 0 BCAELO Cn1cc[nH+]c1Cn1c(N)n[nH]c1=S ZINC000070882297 361850536 /nfs/dbraw/zinc/85/05/36/361850536.db2.gz XHLJFOGIPZAABI-UHFFFAOYSA-N 1 2 210.266 0.305 10 0 BCAELO COCc1nc(C[NH2+][C@@H](C)[C@H]2CCCO2)no1 ZINC000183131320 538965684 /nfs/dbraw/zinc/96/56/84/538965684.db2.gz IEHZAEZIKRLBLD-DTWKUNHWSA-N 1 2 241.291 0.873 10 0 BCAELO CCCCS(=O)(=O)N1CCn2cc[nH+]c2C1 ZINC000074785250 342774514 /nfs/dbraw/zinc/77/45/14/342774514.db2.gz OFBLWBWONLREFH-UHFFFAOYSA-N 1 2 243.332 0.829 10 0 BCAELO Cc1cc(N[C@@H]2CCOC[C@@H]2O)nc[nH+]1 ZINC000624680822 342818800 /nfs/dbraw/zinc/81/88/00/342818800.db2.gz DEMZDTLCJMAZDT-BDAKNGLRSA-N 1 2 209.249 0.347 10 0 BCAELO C[C@@H]1[NH2+]CN(CC(F)(F)C(F)F)C1=O ZINC000230692061 346883033 /nfs/dbraw/zinc/88/30/33/346883033.db2.gz KIRDLCYTRDWIEF-BYPYZUCNSA-N 1 2 214.162 0.665 10 0 BCAELO CCc1nnc(C[N@@H+]2C[C@@H](C)[C@H](O)C2)n1C ZINC000351817069 136255531 /nfs/dbraw/zinc/25/55/31/136255531.db2.gz UFJIOZARYBSJDD-RKDXNWHRSA-N 1 2 224.308 0.190 10 0 BCAELO CCc1nnc(C[N@H+]2C[C@@H](C)[C@H](O)C2)n1C ZINC000351817069 136255532 /nfs/dbraw/zinc/25/55/32/136255532.db2.gz UFJIOZARYBSJDD-RKDXNWHRSA-N 1 2 224.308 0.190 10 0 BCAELO CC[C@@]1(C(=O)OC)N[C@H](C)Cc2[nH+]c[nH]c21 ZINC000584883895 343087530 /nfs/dbraw/zinc/08/75/30/343087530.db2.gz WCDWRXFIJGHLPQ-RDDDGLTNSA-N 1 2 223.276 0.722 10 0 BCAELO COC(=O)[C@@H]1COCC[N@@H+]1C(C)(C)C ZINC000142772766 343112354 /nfs/dbraw/zinc/11/23/54/343112354.db2.gz ZLCBWTYLDVDBHU-QMMMGPOBSA-N 1 2 201.266 0.659 10 0 BCAELO COC(=O)[C@@H]1COCC[N@H+]1C(C)(C)C ZINC000142772766 343112356 /nfs/dbraw/zinc/11/23/56/343112356.db2.gz ZLCBWTYLDVDBHU-QMMMGPOBSA-N 1 2 201.266 0.659 10 0 BCAELO CC(C)(C)OC(=O)Nc1nc2n(n1)CC[NH2+]C2 ZINC000220004323 343241373 /nfs/dbraw/zinc/24/13/73/343241373.db2.gz IGVYSFAKKNZAAL-UHFFFAOYSA-N 1 2 239.279 0.728 10 0 BCAELO COC[C@H]([NH3+])C(=O)OCc1ccccc1 ZINC000034114101 343264633 /nfs/dbraw/zinc/26/46/33/343264633.db2.gz PLGIWPZJAPVLTD-JTQLQIEISA-N 1 2 209.245 0.704 10 0 BCAELO COC(=O)[C@@H]1NCCC[C@H]1c1c[nH+]c[nH]1 ZINC000039224268 343387142 /nfs/dbraw/zinc/38/71/42/343387142.db2.gz SFLZHJMUTAPRND-IONNQARKSA-N 1 2 209.249 0.418 10 0 BCAELO CO[C@@H](C)c1nsc(NCC[C@H](C)[NH3+])n1 ZINC000379939172 365754463 /nfs/dbraw/zinc/75/44/63/365754463.db2.gz YLDHTGAUIFCARA-BQBZGAKWSA-N 1 2 230.337 0.817 10 0 BCAELO CC(=O)N1CCO[C@H](c2[nH]cc[nH+]2)CC1 ZINC000616665352 343533356 /nfs/dbraw/zinc/53/33/56/343533356.db2.gz GLGJIIURALIWCR-VIFPVBQESA-N 1 2 209.249 0.720 10 0 BCAELO C1CCn2c(nnc2[C@H]2COCC[NH2+]2)C1 ZINC000083288046 187266984 /nfs/dbraw/zinc/26/69/84/187266984.db2.gz JLTFCGLSHCXLQL-MRVPVSSYSA-N 1 2 208.265 0.275 10 0 BCAELO C[C@@H]1CC[C@@H](C(=O)NCc2c[nH+]c[nH]2)O1 ZINC000087924152 343665848 /nfs/dbraw/zinc/66/58/48/343665848.db2.gz SHKQKQOBOMJAPF-APPZFPTMSA-N 1 2 209.249 0.593 10 0 BCAELO C[C@@H]1CC[C@@H](C(=O)NCc2c[nH]c[nH+]2)O1 ZINC000087924152 343665849 /nfs/dbraw/zinc/66/58/49/343665849.db2.gz SHKQKQOBOMJAPF-APPZFPTMSA-N 1 2 209.249 0.593 10 0 BCAELO O[C@H]1CCCC[C@@H]1[NH2+]N1CCOCC1 ZINC000215124274 349859334 /nfs/dbraw/zinc/85/93/34/349859334.db2.gz RYYSMWXNHZRAPA-UWVGGRQHSA-N 1 2 200.282 0.127 10 0 BCAELO COC(=O)N1CC[NH2+][C@H](c2ccncc2)C1 ZINC000309941646 344145555 /nfs/dbraw/zinc/14/55/55/344145555.db2.gz BVHNKAZCEURTOP-JTQLQIEISA-N 1 2 221.260 0.794 10 0 BCAELO OC[C@@H]1CN(c2cc[nH+]cc2F)CCO1 ZINC000641421274 362406359 /nfs/dbraw/zinc/40/63/59/362406359.db2.gz MULRSFZRLNCYDU-QMMMGPOBSA-N 1 2 212.224 0.418 10 0 BCAELO CC(C)n1nnnc1C[N@H+](C)C[C@H]1C[C@@H](O)C1 ZINC000626043888 344694728 /nfs/dbraw/zinc/69/47/28/344694728.db2.gz GVFXJQGYYGCHTF-AOOOYVTPSA-N 1 2 239.323 0.457 10 0 BCAELO CC(C)n1nnnc1C[N@@H+](C)C[C@H]1C[C@@H](O)C1 ZINC000626043888 344694730 /nfs/dbraw/zinc/69/47/30/344694730.db2.gz GVFXJQGYYGCHTF-AOOOYVTPSA-N 1 2 239.323 0.457 10 0 BCAELO COC[C@@H](C)[NH2+]Cc1oncc1C(=O)OC ZINC000309468965 347070907 /nfs/dbraw/zinc/07/09/07/347070907.db2.gz QEMCPBYICZOZGP-SSDOTTSWSA-N 1 2 228.248 0.586 10 0 BCAELO CC(C)N(C)C(=O)C[NH+]1CC(O)(C2CC2)C1 ZINC000084377147 534965794 /nfs/dbraw/zinc/96/57/94/534965794.db2.gz KRHUGAQWFAFGDY-UHFFFAOYSA-N 1 2 226.320 0.310 10 0 BCAELO CC[NH2+][C@@H](Cn1ccc(C)n1)C(=O)OC ZINC000070686417 537877790 /nfs/dbraw/zinc/87/77/90/537877790.db2.gz FBFCVLLWSYPURU-VIFPVBQESA-N 1 2 211.265 0.343 10 0 BCAELO C[NH2+][C@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686751 537879208 /nfs/dbraw/zinc/87/92/08/537879208.db2.gz CSQBWXJBMOEGRM-SECBINFHSA-N 1 2 211.265 0.343 10 0 BCAELO COC(=O)[C@H]([NH3+])Cc1cc(F)cc(F)c1O ZINC000044329886 345026115 /nfs/dbraw/zinc/02/61/15/345026115.db2.gz DXWDDTDVIZZNFC-MRVPVSSYSA-N 1 2 231.198 0.713 10 0 BCAELO CCN(C)C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000101786301 187299610 /nfs/dbraw/zinc/29/96/10/187299610.db2.gz LXPWBNPIKLSUKW-SNVBAGLBSA-N 1 2 229.324 0.368 10 0 BCAELO Cn1c[nH+]cc1Cn1cccc(N)c1=O ZINC000401721533 537887477 /nfs/dbraw/zinc/88/74/77/537887477.db2.gz JJTLNETUOYNFQC-UHFFFAOYSA-N 1 2 204.233 0.212 10 0 BCAELO C[N@@H+]1CCO[C@H](CNCc2nccs2)C1 ZINC000082432904 345060156 /nfs/dbraw/zinc/06/01/56/345060156.db2.gz MPRBGZGBGNZOAP-SECBINFHSA-N 1 2 227.333 0.563 10 0 BCAELO C[N@H+]1CCO[C@H](CNCc2nccs2)C1 ZINC000082432904 345060157 /nfs/dbraw/zinc/06/01/57/345060157.db2.gz MPRBGZGBGNZOAP-SECBINFHSA-N 1 2 227.333 0.563 10 0 BCAELO CC(=O)[C@H](C)[N@@H+]1C[C@@H](CO)OC(C)(C)C1 ZINC000228918886 345416943 /nfs/dbraw/zinc/41/69/43/345416943.db2.gz QKPOKUUXOXITTN-WPRPVWTQSA-N 1 2 215.293 0.436 10 0 BCAELO CC(=O)[C@H](C)[N@H+]1C[C@@H](CO)OC(C)(C)C1 ZINC000228918886 345416948 /nfs/dbraw/zinc/41/69/48/345416948.db2.gz QKPOKUUXOXITTN-WPRPVWTQSA-N 1 2 215.293 0.436 10 0 BCAELO CNS(=O)(=O)[C@H](C)c1cn(C)c[nH+]1 ZINC000669376517 537961770 /nfs/dbraw/zinc/96/17/70/537961770.db2.gz WJWLNUZBSMYANR-ZCFIWIBFSA-N 1 2 203.267 0.030 10 0 BCAELO COC(=O)C(=O)[C@H]([NH3+])c1ccc(OC)cc1 ZINC000669376698 537963294 /nfs/dbraw/zinc/96/32/94/537963294.db2.gz IXQLJHMSFBFCJK-SECBINFHSA-N 1 2 223.228 0.437 10 0 BCAELO CCS(=O)(=O)N1CC[NH2+]Cc2cccnc21 ZINC000669378746 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[NH3+]Cc1cc(=O)n(Cc2ccccc2)[nH]1 ZINC000082639312 181363793 /nfs/dbraw/zinc/36/37/93/181363793.db2.gz JTRYRIFJPBKAKQ-UHFFFAOYSA-N 1 2 203.245 0.734 10 0 BCAELO [NH3+]CCc1cc(=O)n(-c2ccccn2)[nH]1 ZINC000082639493 181370174 /nfs/dbraw/zinc/37/01/74/181370174.db2.gz QUAXCTDRJKWQHV-UHFFFAOYSA-N 1 2 204.233 0.523 10 0 BCAELO C[C@H](C[N@@H+]1CCOC[C@H]1C(N)=O)c1ccccc1 ZINC000245720596 541445059 /nfs/dbraw/zinc/44/50/59/541445059.db2.gz DHSLPCKCALZZOG-YPMHNXCESA-N 1 2 248.326 0.976 10 0 BCAELO C[C@H](C[N@H+]1CCOC[C@H]1C(N)=O)c1ccccc1 ZINC000245720596 541445063 /nfs/dbraw/zinc/44/50/63/541445063.db2.gz DHSLPCKCALZZOG-YPMHNXCESA-N 1 2 248.326 0.976 10 0 BCAELO CC[C@@]([NH3+])(CCCn1cc[nH+]c1)C(=O)[O-] ZINC000234067477 541510876 /nfs/dbraw/zinc/51/08/76/541510876.db2.gz LYIZMTKDDVJGQC-SNVBAGLBSA-N 1 2 211.265 0.855 10 0 BCAELO Cc1c[nH+]ccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000113385748 370409267 /nfs/dbraw/zinc/40/92/67/370409267.db2.gz QGEMENIBLXCWCR-QMMMGPOBSA-N 1 2 219.244 0.465 10 0 BCAELO 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CC(C)[C@H]1C[NH2+]CC[C@@H](C)S1(=O)=O ZINC000132402207 371809254 /nfs/dbraw/zinc/80/92/54/371809254.db2.gz DHRVPXVVEPLKIB-RKDXNWHRSA-N 1 2 205.323 0.808 10 0 BCAELO CC[C@@H]1[NH2+][C@H](C)CCS(=O)(=O)[C@@H]1C ZINC000227559244 371890524 /nfs/dbraw/zinc/89/05/24/371890524.db2.gz KCFWYYKVRDWEOC-HLTSFMKQSA-N 1 2 205.323 0.950 10 0 BCAELO C[C@H]([NH2+][C@@H]1CCC(=O)NC1=O)C(F)F ZINC000228515819 372040484 /nfs/dbraw/zinc/04/04/84/372040484.db2.gz XKZZLWYUKWACHG-CRCLSJGQSA-N 1 2 206.192 0.035 10 0 BCAELO C[NH2+]C1(C(=O)OC)C[C@H](C)O[C@@H](C)C1 ZINC000133488489 372059509 /nfs/dbraw/zinc/05/95/09/372059509.db2.gz HSKOCIMELYTQMT-YUMQZZPRSA-N 1 2 201.266 0.705 10 0 BCAELO CS(=O)(=O)c1cccc2[nH]c(N)[nH+]c21 ZINC000134216566 372180940 /nfs/dbraw/zinc/18/09/40/372180940.db2.gz NWHPUDFXSBJGNG-UHFFFAOYSA-N 1 2 211.246 0.549 10 0 BCAELO Cn1cc[nH+]c1[C@@H](NN)c1cscn1 ZINC000229647303 372177866 /nfs/dbraw/zinc/17/78/66/372177866.db2.gz ISNJLBGEBICLGK-ZETCQYMHSA-N 1 2 209.278 0.429 10 0 BCAELO [NH3+][C@H]1CCC(=O)N(CCc2ccccc2)C1=O ZINC000031992892 372129976 /nfs/dbraw/zinc/12/99/76/372129976.db2.gz ARFWPJVFZFYKJK-NSHDSACASA-N 1 2 232.283 0.705 10 0 BCAELO CCOC(=O)C[N@H+](C)C[C@@H](O)COC(C)(C)C ZINC000171147311 372372956 /nfs/dbraw/zinc/37/29/56/372372956.db2.gz LIFULXQCIWYBDK-SNVBAGLBSA-N 1 2 247.335 0.657 10 0 BCAELO CCOC(=O)C[N@@H+](C)C[C@@H](O)COC(C)(C)C ZINC000171147311 372372967 /nfs/dbraw/zinc/37/29/67/372372967.db2.gz LIFULXQCIWYBDK-SNVBAGLBSA-N 1 2 247.335 0.657 10 0 BCAELO CN1CC[N@H+](CC(=O)C2CC2)CC1(C)C ZINC000068897520 373086431 /nfs/dbraw/zinc/08/64/31/373086431.db2.gz QRXSZNDOAUYWEW-UHFFFAOYSA-N 1 2 210.321 0.992 10 0 BCAELO CN1CC[N@@H+](CC(=O)C2CC2)CC1(C)C ZINC000068897520 373086440 /nfs/dbraw/zinc/08/64/40/373086440.db2.gz QRXSZNDOAUYWEW-UHFFFAOYSA-N 1 2 210.321 0.992 10 0 BCAELO C1CS[C@@H](c2nnc3n2CC[NH2+]C3)C1 ZINC000070005900 374110101 /nfs/dbraw/zinc/11/01/01/374110101.db2.gz RATZMLAHLXRRTM-SSDOTTSWSA-N 1 2 210.306 0.949 10 0 BCAELO CCOC(=O)C[N@H+](C)C[C@H]1CCOCO1 ZINC000050067055 170214975 /nfs/dbraw/zinc/21/49/75/170214975.db2.gz ZSZMDKGSTBTOFM-SECBINFHSA-N 1 2 217.265 0.244 10 0 BCAELO CCOC(=O)C[N@@H+](C)C[C@H]1CCOCO1 ZINC000050067055 170214977 /nfs/dbraw/zinc/21/49/77/170214977.db2.gz ZSZMDKGSTBTOFM-SECBINFHSA-N 1 2 217.265 0.244 10 0 BCAELO Cc1cnc([C@@H](C)[NH2+]CC(=O)N(C)C)o1 ZINC000220893949 134313415 /nfs/dbraw/zinc/31/34/15/134313415.db2.gz YIELBKSFAZXOJI-MRVPVSSYSA-N 1 2 211.265 0.722 10 0 BCAELO CCCC[C@]([NH3+])(Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000169318634 169015305 /nfs/dbraw/zinc/01/53/05/169015305.db2.gz IVQNYRCCCUITCE-JTQLQIEISA-N 1 2 211.265 0.925 10 0 BCAELO OCCc1[nH]c2cc3c(cc2[nH+]1)OCCO3 ZINC000075976626 183101940 /nfs/dbraw/zinc/10/19/40/183101940.db2.gz UCQZFTQZDFLIDG-UHFFFAOYSA-N 1 2 220.228 0.869 10 0 BCAELO OC[C@@H]1C[N@H+](Cc2cccc3c2NCC3)CCO1 ZINC000130590322 183128227 /nfs/dbraw/zinc/12/82/27/183128227.db2.gz FGIZDPWCLCQSHK-ZDUSSCGKSA-N 1 2 248.326 0.848 10 0 BCAELO OC[C@@H]1C[N@@H+](Cc2cccc3c2NCC3)CCO1 ZINC000130590322 183128231 /nfs/dbraw/zinc/12/82/31/183128231.db2.gz FGIZDPWCLCQSHK-ZDUSSCGKSA-N 1 2 248.326 0.848 10 0 BCAELO OC[C@H]1CC[N@H+](Cc2nccnc2Cl)C1 ZINC000095078724 183153982 /nfs/dbraw/zinc/15/39/82/183153982.db2.gz HFRUKICDNRLGNG-QMMMGPOBSA-N 1 2 227.695 0.944 10 0 BCAELO OC[C@H]1CC[N@@H+](Cc2nccnc2Cl)C1 ZINC000095078724 183153983 /nfs/dbraw/zinc/15/39/83/183153983.db2.gz HFRUKICDNRLGNG-QMMMGPOBSA-N 1 2 227.695 0.944 10 0 BCAELO O[C@@]1(c2cn[nH]n2)CCN(c2cccc[nH+]2)C1 ZINC000284388584 183218281 /nfs/dbraw/zinc/21/82/81/183218281.db2.gz ABZGAXYMAIXGPC-NSHDSACASA-N 1 2 231.259 0.298 10 0 BCAELO CCCN(CC(=O)N(C)C)c1ccc(N)c[nH+]1 ZINC000042421101 169093442 /nfs/dbraw/zinc/09/34/42/169093442.db2.gz HYADATBBDWFUGD-UHFFFAOYSA-N 1 2 236.319 0.968 10 0 BCAELO O[C@H]1CC[N@H+](Cc2ccnc(Cl)n2)C1 ZINC000095077799 183239413 /nfs/dbraw/zinc/23/94/13/183239413.db2.gz FVPCBTBJHQZQSW-QMMMGPOBSA-N 1 2 213.668 0.697 10 0 BCAELO O[C@H]1CC[N@@H+](Cc2ccnc(Cl)n2)C1 ZINC000095077799 183239416 /nfs/dbraw/zinc/23/94/16/183239416.db2.gz FVPCBTBJHQZQSW-QMMMGPOBSA-N 1 2 213.668 0.697 10 0 BCAELO c1nnc(C[NH2+]Cc2cccc3c2OCO3)[nH]1 ZINC000037919660 183351665 /nfs/dbraw/zinc/35/16/65/183351665.db2.gz MSHYWHXBGGMWOK-UHFFFAOYSA-N 1 2 232.243 0.823 10 0 BCAELO CCCOCCOCC[C@@H]([NH2+]C)C(=O)OCC ZINC000104231838 169309498 /nfs/dbraw/zinc/30/94/98/169309498.db2.gz BIGCDSQRFVELFX-LLVKDONJSA-N 1 2 247.335 0.971 10 0 BCAELO O=c1c2ccc[nH]c-2cn1CC[NH+]1CCOCC1 ZINC000067176161 383916242 /nfs/dbraw/zinc/91/62/42/383916242.db2.gz GALHNDJCWDHPEE-UHFFFAOYSA-N 1 2 247.298 0.370 10 0 BCAELO CC1(C)[NH2+]CCC(=O)N1NC(=O)c1ccccc1 ZINC000039073021 384101569 /nfs/dbraw/zinc/10/15/69/384101569.db2.gz BVQCQXDRPQKLHI-UHFFFAOYSA-N 1 2 247.298 0.889 10 0 BCAELO Cc1ccc(C)c(C[N@@H+]2CCOC[C@H]2C(N)=O)c1 ZINC000092230181 384169472 /nfs/dbraw/zinc/16/94/72/384169472.db2.gz NYQLUFMUWMCVFL-ZDUSSCGKSA-N 1 2 248.326 0.990 10 0 BCAELO Cc1ccc(C)c(C[N@H+]2CCOC[C@H]2C(N)=O)c1 ZINC000092230181 384169476 /nfs/dbraw/zinc/16/94/76/384169476.db2.gz NYQLUFMUWMCVFL-ZDUSSCGKSA-N 1 2 248.326 0.990 10 0 BCAELO Cc1nc(C[NH2+][C@@H]2CCCNC2=O)cs1 ZINC000050394816 384202896 /nfs/dbraw/zinc/20/28/96/384202896.db2.gz QAMPQQFGBHPZAK-SECBINFHSA-N 1 2 225.317 0.820 10 0 BCAELO Cc1[nH]ncc1C[NH2+][C@H]1CCC(=O)N[C@@H]1C ZINC000282421254 384273059 /nfs/dbraw/zinc/27/30/59/384273059.db2.gz QUKRBCBRNZVHAI-SCZZXKLOSA-N 1 2 222.292 0.475 10 0 BCAELO Cc1nc(NC[C@H]2CCC[C@H]2O)nc(N)[nH+]1 ZINC000304437403 384297923 /nfs/dbraw/zinc/29/79/23/384297923.db2.gz HISNNGOVKRNTGF-HTQZYQBOSA-N 1 2 223.280 0.335 10 0 BCAELO Cc1nc(N)nc(NC[C@H]2CCC[C@H]2O)[nH+]1 ZINC000304437403 384297926 /nfs/dbraw/zinc/29/79/26/384297926.db2.gz HISNNGOVKRNTGF-HTQZYQBOSA-N 1 2 223.280 0.335 10 0 BCAELO O=C(C[N@H+]1CC[C@H](O)C1)c1ccccn1 ZINC000095077792 384353649 /nfs/dbraw/zinc/35/36/49/384353649.db2.gz CUXGYSYKOFEOFW-VIFPVBQESA-N 1 2 206.245 0.331 10 0 BCAELO O=C(C[N@@H+]1CC[C@H](O)C1)c1ccccn1 ZINC000095077792 384353654 /nfs/dbraw/zinc/35/36/54/384353654.db2.gz CUXGYSYKOFEOFW-VIFPVBQESA-N 1 2 206.245 0.331 10 0 BCAELO O=C([O-])[C@H]1CN(c2[nH]c3ccccc3[nH+]2)CC[NH2+]1 ZINC000095078165 384354543 /nfs/dbraw/zinc/35/45/43/384354543.db2.gz ALYAIXBSOPQSTP-SNVBAGLBSA-N 1 2 246.270 0.426 10 0 BCAELO O=C(C[N@H+]1CCC[C@H]1CO)c1nccs1 ZINC000095078622 384354675 /nfs/dbraw/zinc/35/46/75/384354675.db2.gz YRTLCWUSPFWZOC-QMMMGPOBSA-N 1 2 226.301 0.783 10 0 BCAELO O=C(C[N@@H+]1CCC[C@H]1CO)c1nccs1 ZINC000095078622 384354681 /nfs/dbraw/zinc/35/46/81/384354681.db2.gz YRTLCWUSPFWZOC-QMMMGPOBSA-N 1 2 226.301 0.783 10 0 BCAELO O=C(C[N@H+]1CCCC[C@@H]1CO)c1cnccn1 ZINC000095078517 384354782 /nfs/dbraw/zinc/35/47/82/384354782.db2.gz MGYWPFBQFMOYSP-SNVBAGLBSA-N 1 2 235.287 0.506 10 0 BCAELO O=C(C[N@@H+]1CCCC[C@@H]1CO)c1cnccn1 ZINC000095078517 384354787 /nfs/dbraw/zinc/35/47/87/384354787.db2.gz MGYWPFBQFMOYSP-SNVBAGLBSA-N 1 2 235.287 0.506 10 0 BCAELO O=C(C[N@H+]1CC[C@@H](CO)C1)c1ccco1 ZINC000095078664 384355404 /nfs/dbraw/zinc/35/54/04/384355404.db2.gz UZVRXLLXNASJME-SECBINFHSA-N 1 2 209.245 0.777 10 0 BCAELO O=C(C[N@@H+]1CC[C@@H](CO)C1)c1ccco1 ZINC000095078664 384355405 /nfs/dbraw/zinc/35/54/05/384355405.db2.gz UZVRXLLXNASJME-SECBINFHSA-N 1 2 209.245 0.777 10 0 BCAELO CC(C)n1cc[nH+]c1CS(=O)(=O)N(C)C ZINC000095088214 384361169 /nfs/dbraw/zinc/36/11/69/384361169.db2.gz DPQIXACAZNLOMO-UHFFFAOYSA-N 1 2 231.321 0.855 10 0 BCAELO Cc1cc(CNC(=O)[C@H]2CC(F)(F)C[NH2+]2)no1 ZINC000564907726 384410188 /nfs/dbraw/zinc/41/01/88/384410188.db2.gz JJMHSEDNVIGXAZ-MRVPVSSYSA-N 1 2 245.229 0.596 10 0 BCAELO Cc1cccc(C)c1N1CC[NH+](CC(N)=O)CC1 ZINC000095934253 384412558 /nfs/dbraw/zinc/41/25/58/384412558.db2.gz YLOYZTQPRRAEGU-UHFFFAOYSA-N 1 2 247.342 0.911 10 0 BCAELO COC(=O)N1CCO[C@@H](c2ccc[nH+]c2N)C1 ZINC000616675433 384412590 /nfs/dbraw/zinc/41/25/90/384412590.db2.gz CGSQWVUASDQGTP-SECBINFHSA-N 1 2 237.259 0.804 10 0 BCAELO CCc1nnc(C[N@@H+]2CCC[C@@H](OC)C2)n1C ZINC000170817816 384521118 /nfs/dbraw/zinc/52/11/18/384521118.db2.gz WCWYUCSWOUZCBS-SNVBAGLBSA-N 1 2 238.335 0.988 10 0 BCAELO CCc1nnc(C[N@H+]2CCC[C@@H](OC)C2)n1C ZINC000170817816 384521123 /nfs/dbraw/zinc/52/11/23/384521123.db2.gz WCWYUCSWOUZCBS-SNVBAGLBSA-N 1 2 238.335 0.988 10 0 BCAELO Cc1cnc(CNC[C@H]2C[N@H+](C)CCO2)s1 ZINC000271325416 384585351 /nfs/dbraw/zinc/58/53/51/384585351.db2.gz DFLVOUCLPJVYNJ-JTQLQIEISA-N 1 2 241.360 0.872 10 0 BCAELO Cc1cnc(CNC[C@H]2C[N@@H+](C)CCO2)s1 ZINC000271325416 384585360 /nfs/dbraw/zinc/58/53/60/384585360.db2.gz DFLVOUCLPJVYNJ-JTQLQIEISA-N 1 2 241.360 0.872 10 0 BCAELO CCC[C@H]([NH3+])C(=O)NCCCc1cn[nH]c1C ZINC000050183136 384603777 /nfs/dbraw/zinc/60/37/77/384603777.db2.gz NKRCUWCZGPODDC-NSHDSACASA-N 1 2 238.335 0.894 10 0 BCAELO COC[C@@H](O)CN(C)c1cc(C)[nH+]cn1 ZINC000042516645 384818847 /nfs/dbraw/zinc/81/88/47/384818847.db2.gz NDLCUBBIXFWBEK-VIFPVBQESA-N 1 2 211.265 0.229 10 0 BCAELO CC(C)(C)OC(=O)NCc1nnc(C[NH3+])[nH]1 ZINC000072236518 384841274 /nfs/dbraw/zinc/84/12/74/384841274.db2.gz WJOLYHSMVFAXIW-UHFFFAOYSA-N 1 2 227.268 0.288 10 0 BCAELO Cc1cc(N[C@@H]2CCC[C@H]2C(N)=O)nc[nH+]1 ZINC000301662350 384906590 /nfs/dbraw/zinc/90/65/90/384906590.db2.gz NCGPPECKVSADNI-RKDXNWHRSA-N 1 2 220.276 0.851 10 0 BCAELO O=C(CC[N@@H+]1CCO[C@H](CO)C1)c1ccccc1 ZINC000127942262 384967445 /nfs/dbraw/zinc/96/74/45/384967445.db2.gz OFRXOLFKAXMAMK-ZDUSSCGKSA-N 1 2 249.310 0.953 10 0 BCAELO O=C(CC[N@H+]1CCO[C@H](CO)C1)c1ccccc1 ZINC000127942262 384967453 /nfs/dbraw/zinc/96/74/53/384967453.db2.gz OFRXOLFKAXMAMK-ZDUSSCGKSA-N 1 2 249.310 0.953 10 0 BCAELO Cc1cnc(NC[C@H]2C[NH+]3CCN2CC3)s1 ZINC000302907688 385025510 /nfs/dbraw/zinc/02/55/10/385025510.db2.gz XUASGKPJYKKIAW-JTQLQIEISA-N 1 2 238.360 0.863 10 0 BCAELO Cc1cc(C)nc(NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000108945431 385118628 /nfs/dbraw/zinc/11/86/28/385118628.db2.gz FEIKIDYMIVVFJL-NSHDSACASA-N 1 2 236.319 0.836 10 0 BCAELO Cc1cc(C)nc(NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000108945431 385118630 /nfs/dbraw/zinc/11/86/30/385118630.db2.gz FEIKIDYMIVVFJL-NSHDSACASA-N 1 2 236.319 0.836 10 0 BCAELO O=C(C[N@H+]1CC[C@H](O)C1)c1cccs1 ZINC000061710883 385134582 /nfs/dbraw/zinc/13/45/82/385134582.db2.gz CLYAJSLYMRYIGS-QMMMGPOBSA-N 1 2 211.286 0.997 10 0 BCAELO O=C(C[N@@H+]1CC[C@H](O)C1)c1cccs1 ZINC000061710883 385134587 /nfs/dbraw/zinc/13/45/87/385134587.db2.gz CLYAJSLYMRYIGS-QMMMGPOBSA-N 1 2 211.286 0.997 10 0 BCAELO Cn1c[nH+]cc1[C@H]1NC(=O)[C@@H]2CCCCN21 ZINC000159063249 385086460 /nfs/dbraw/zinc/08/64/60/385086460.db2.gz ACFLLIPWADQYHT-WPRPVWTQSA-N 1 2 220.276 0.403 10 0 BCAELO Cc1nc(N[C@@H]2CCO[C@@H]2C)nc(N)[nH+]1 ZINC000308785190 385102276 /nfs/dbraw/zinc/10/22/76/385102276.db2.gz ATCXLKVTKRAJFC-IYSWYEEDSA-N 1 2 209.253 0.352 10 0 BCAELO Cc1nc(N)nc(N[C@@H]2CCO[C@@H]2C)[nH+]1 ZINC000308785190 385102279 /nfs/dbraw/zinc/10/22/79/385102279.db2.gz ATCXLKVTKRAJFC-IYSWYEEDSA-N 1 2 209.253 0.352 10 0 BCAELO C[C@@H]([NH2+][C@@H](CO)c1ccccc1)c1nnnn1C ZINC000189823884 385188935 /nfs/dbraw/zinc/18/89/35/385188935.db2.gz JYDBZNIEYWJZNP-KOLCDFICSA-N 1 2 247.302 0.594 10 0 BCAELO COC[C@@H](O)CN(C)c1nc[nH+]c(N)c1Cl ZINC000227848440 385259458 /nfs/dbraw/zinc/25/94/58/385259458.db2.gz WXROPPVYQSLKNK-LURJTMIESA-N 1 2 246.698 0.156 10 0 BCAELO COC[C@@H](O)CN(C)c1[nH+]cnc(N)c1Cl ZINC000227848440 385259467 /nfs/dbraw/zinc/25/94/67/385259467.db2.gz WXROPPVYQSLKNK-LURJTMIESA-N 1 2 246.698 0.156 10 0 BCAELO CCO[C@]1(C(=O)NCc2[nH]cc[nH+]2)CCOC1 ZINC000401702536 385269886 /nfs/dbraw/zinc/26/98/86/385269886.db2.gz DYYKUQJRNYLQDD-LLVKDONJSA-N 1 2 239.275 0.222 10 0 BCAELO C[C@@H]1NC(=O)CC[C@H]1[NH2+]Cc1ccn[nH]1 ZINC000309117045 385422447 /nfs/dbraw/zinc/42/24/47/385422447.db2.gz LYPZLARLCUJMEK-IONNQARKSA-N 1 2 208.265 0.166 10 0 BCAELO Cn1c[nH+]cc1[C@H]1NC(=O)[C@H]2CCCCN21 ZINC000159062948 385494541 /nfs/dbraw/zinc/49/45/41/385494541.db2.gz ACFLLIPWADQYHT-SCZZXKLOSA-N 1 2 220.276 0.403 10 0 BCAELO Cc1cnc([C@@H](C)[NH2+]CCNS(C)(=O)=O)o1 ZINC000309394709 385560946 /nfs/dbraw/zinc/56/09/46/385560946.db2.gz GIXKCPGOZVFGMI-MRVPVSSYSA-N 1 2 247.320 0.183 10 0 BCAELO NS(=O)(=O)Cc1cn2ccccc2[nH+]1 ZINC000036948445 385592108 /nfs/dbraw/zinc/59/21/08/385592108.db2.gz WGQJZEKXVXULTK-UHFFFAOYSA-N 1 2 211.246 0.123 10 0 BCAELO COC[C@@H]1CC[N@@H+]1Cc1nccc(N)n1 ZINC000293468310 385614601 /nfs/dbraw/zinc/61/46/01/385614601.db2.gz DVXSASRBDRVPIS-QMMMGPOBSA-N 1 2 208.265 0.280 10 0 BCAELO COC[C@@H]1CC[N@H+]1Cc1nccc(N)n1 ZINC000293468310 385614609 /nfs/dbraw/zinc/61/46/09/385614609.db2.gz DVXSASRBDRVPIS-QMMMGPOBSA-N 1 2 208.265 0.280 10 0 BCAELO COC(=O)C1C(=O)C=C(OC)C(=C=[NH2+])[C@@H]1O ZINC000211766958 385693991 /nfs/dbraw/zinc/69/39/91/385693991.db2.gz POGQXDIWVQZBAU-VIFPVBQESA-N 1 2 225.200 0.051 10 0 BCAELO CCS(=O)(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000085944949 385777522 /nfs/dbraw/zinc/77/75/22/385777522.db2.gz UJALYFVAAKWLQQ-UHFFFAOYSA-N 1 2 215.278 0.118 10 0 BCAELO CCS(=O)(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000085944949 385777526 /nfs/dbraw/zinc/77/75/26/385777526.db2.gz UJALYFVAAKWLQQ-UHFFFAOYSA-N 1 2 215.278 0.118 10 0 BCAELO O=C1C[NH2+]CN1C[C@H]1CCCSC1 ZINC000306828228 385840269 /nfs/dbraw/zinc/84/02/69/385840269.db2.gz IIEZGNWKJMKREQ-MRVPVSSYSA-N 1 2 200.307 0.519 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1C[C@H](O)C[C@H]1C ZINC000336670222 386315537 /nfs/dbraw/zinc/31/55/37/386315537.db2.gz IPLXNCHHLPRDSE-RKDXNWHRSA-N 1 2 225.296 0.209 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1C[C@H](O)C[C@H]1C ZINC000336670222 386315538 /nfs/dbraw/zinc/31/55/38/386315538.db2.gz IPLXNCHHLPRDSE-RKDXNWHRSA-N 1 2 225.296 0.209 10 0 BCAELO COC(=O)C(C)(C)[NH2+]C[C@@H](O)C(C)(C)C ZINC000336756668 386571734 /nfs/dbraw/zinc/57/17/34/386571734.db2.gz IXRJCHGIEJGBAM-MRVPVSSYSA-N 1 2 217.309 0.935 10 0 BCAELO CO[C@@H]1C[C@@H](CO)[N@H+](Cc2ccon2)C1 ZINC000344891895 386792037 /nfs/dbraw/zinc/79/20/37/386792037.db2.gz BSIBHNKCZDQZCZ-VHSXEESVSA-N 1 2 212.249 0.256 10 0 BCAELO CO[C@@H]1C[C@@H](CO)[N@@H+](Cc2ccon2)C1 ZINC000344891895 386792041 /nfs/dbraw/zinc/79/20/41/386792041.db2.gz BSIBHNKCZDQZCZ-VHSXEESVSA-N 1 2 212.249 0.256 10 0 BCAELO CC(C)(C)NC(=O)C[N@@H+]1C[C@H](F)C[C@H]1CO ZINC000368423118 386971975 /nfs/dbraw/zinc/97/19/75/386971975.db2.gz AXKXRJVASHAOMV-BDAKNGLRSA-N 1 2 232.299 0.306 10 0 BCAELO CC(C)(C)NC(=O)C[N@H+]1C[C@H](F)C[C@H]1CO ZINC000368423118 386971977 /nfs/dbraw/zinc/97/19/77/386971977.db2.gz AXKXRJVASHAOMV-BDAKNGLRSA-N 1 2 232.299 0.306 10 0 BCAELO CC(C)(C)NC(=O)C[N@@H+]1C[C@H](F)C[C@@H]1CO ZINC000368423121 386972311 /nfs/dbraw/zinc/97/23/11/386972311.db2.gz AXKXRJVASHAOMV-RKDXNWHRSA-N 1 2 232.299 0.306 10 0 BCAELO CC(C)(C)NC(=O)C[N@H+]1C[C@H](F)C[C@@H]1CO ZINC000368423121 386972315 /nfs/dbraw/zinc/97/23/15/386972315.db2.gz AXKXRJVASHAOMV-RKDXNWHRSA-N 1 2 232.299 0.306 10 0 BCAELO CCCCOCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000118323374 387052671 /nfs/dbraw/zinc/05/26/71/387052671.db2.gz DZURPIOZYNILPF-LLVKDONJSA-N 1 2 244.335 0.250 10 0 BCAELO CCCCOCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000118323374 387052675 /nfs/dbraw/zinc/05/26/75/387052675.db2.gz DZURPIOZYNILPF-LLVKDONJSA-N 1 2 244.335 0.250 10 0 BCAELO [NH3+]CC(F)(F)C(=O)Nc1cnsc1 ZINC000575465751 387062868 /nfs/dbraw/zinc/06/28/68/387062868.db2.gz UBWIMUXRXRKBCG-UHFFFAOYSA-N 1 2 207.205 0.676 10 0 BCAELO COC(=O)[C@H]([NH2+][C@@H]1CCC(=O)N[C@H]1C)C1CC1 ZINC000392850971 387293810 /nfs/dbraw/zinc/29/38/10/387293810.db2.gz FDDKRBBKRLVEBD-JVUFJMBOSA-N 1 2 240.303 0.195 10 0 BCAELO C[C@@H](O)[C@@H](C)Nc1nc[nH+]c(N)c1Cl ZINC000306239614 387351730 /nfs/dbraw/zinc/35/17/30/387351730.db2.gz RZGDCYORKLEKCD-RFZPGFLSSA-N 1 2 216.672 0.893 10 0 BCAELO C[C@@H](O)[C@@H](C)Nc1[nH+]cnc(N)c1Cl ZINC000306239614 387351740 /nfs/dbraw/zinc/35/17/40/387351740.db2.gz RZGDCYORKLEKCD-RFZPGFLSSA-N 1 2 216.672 0.893 10 0 BCAELO CS[C@@H]1CC[C@H]1N1C(=O)C[NH2+][C@H]1C ZINC000575548354 387644996 /nfs/dbraw/zinc/64/49/96/387644996.db2.gz CVISCLBLINGJKP-BWZBUEFSSA-N 1 2 200.307 0.658 10 0 BCAELO CC[C@@]1(C)[NH2+]CN(C2CSC2)C1=O ZINC000575549735 387647961 /nfs/dbraw/zinc/64/79/61/387647961.db2.gz MNYMARCJVZXHHX-SECBINFHSA-N 1 2 200.307 0.660 10 0 BCAELO CC(C)[C@@H]1[NH2+]CN(C2CSC2)C1=O ZINC000575551614 387650350 /nfs/dbraw/zinc/65/03/50/387650350.db2.gz WZMJROPSLBUYQW-QMMMGPOBSA-N 1 2 200.307 0.516 10 0 BCAELO CC[C@@H]1[NH2+]CC[C@@H]1NC(=O)C(F)(F)F ZINC000575561495 387699077 /nfs/dbraw/zinc/69/90/77/387699077.db2.gz ZNTKXZSLXBLGOI-WDSKDSINSA-N 1 2 210.199 0.805 10 0 BCAELO Cn1cccc1C(=O)CN1CCn2cc[nH+]c2C1 ZINC000062254110 387851625 /nfs/dbraw/zinc/85/16/25/387851625.db2.gz ORJIIUMPQIIOLL-UHFFFAOYSA-N 1 2 244.298 0.920 10 0 BCAELO Cc1cc(C(=O)NC[C@@H]2C[N@H+](C)CCO2)on1 ZINC000194628490 387887868 /nfs/dbraw/zinc/88/78/68/387887868.db2.gz OAASXJZPQVOZRB-SECBINFHSA-N 1 2 239.275 0.043 10 0 BCAELO Cc1cc(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)on1 ZINC000194628490 387887870 /nfs/dbraw/zinc/88/78/70/387887870.db2.gz OAASXJZPQVOZRB-SECBINFHSA-N 1 2 239.275 0.043 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccsc2)C1 ZINC000194629424 387888204 /nfs/dbraw/zinc/88/82/04/387888204.db2.gz SLDMFIGRHSXMSO-JTQLQIEISA-N 1 2 240.328 0.809 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)c2ccsc2)C1 ZINC000194629424 387888206 /nfs/dbraw/zinc/88/82/06/387888206.db2.gz SLDMFIGRHSXMSO-JTQLQIEISA-N 1 2 240.328 0.809 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)C[C@H]2C=CCC2)C1 ZINC000194628409 387888480 /nfs/dbraw/zinc/88/84/80/387888480.db2.gz DKMUOVWLDOVEFK-NWDGAFQWSA-N 1 2 238.331 0.790 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)C[C@H]2C=CCC2)C1 ZINC000194628409 387888488 /nfs/dbraw/zinc/88/84/88/387888488.db2.gz DKMUOVWLDOVEFK-NWDGAFQWSA-N 1 2 238.331 0.790 10 0 BCAELO CCn1cc[nH+]c1Cn1cnc(C(=O)OC)n1 ZINC000083442161 388053247 /nfs/dbraw/zinc/05/32/47/388053247.db2.gz YZLWOWDJXXMGOE-UHFFFAOYSA-N 1 2 235.247 0.329 10 0 BCAELO CCc1nnc(C[N@@H+]2C[C@H](O)C(C)(C)C2)n1C ZINC000447800563 388093486 /nfs/dbraw/zinc/09/34/86/388093486.db2.gz UOUJUPWTSHOIFL-VIFPVBQESA-N 1 2 238.335 0.580 10 0 BCAELO CCc1nnc(C[N@H+]2C[C@H](O)C(C)(C)C2)n1C ZINC000447800563 388093488 /nfs/dbraw/zinc/09/34/88/388093488.db2.gz UOUJUPWTSHOIFL-VIFPVBQESA-N 1 2 238.335 0.580 10 0 BCAELO CCc1nnc(C[N@@H+]2C[C@@H](O)CC[C@@H]2C)n1C ZINC000646142532 388155594 /nfs/dbraw/zinc/15/55/94/388155594.db2.gz QAKFDPGOMTTWKZ-UWVGGRQHSA-N 1 2 238.335 0.723 10 0 BCAELO CCc1nnc(C[N@H+]2C[C@@H](O)CC[C@@H]2C)n1C ZINC000646142532 388155597 /nfs/dbraw/zinc/15/55/97/388155597.db2.gz QAKFDPGOMTTWKZ-UWVGGRQHSA-N 1 2 238.335 0.723 10 0 BCAELO C[C@@H](c1nnnn1C)[N@@H+]1CCS[C@@H](C)C1 ZINC000189111150 388622316 /nfs/dbraw/zinc/62/23/16/388622316.db2.gz REOIVAGMXDVQMJ-YUMQZZPRSA-N 1 2 227.337 0.708 10 0 BCAELO C[C@@H](c1nnnn1C)[N@H+]1CCS[C@@H](C)C1 ZINC000189111150 388622317 /nfs/dbraw/zinc/62/23/17/388622317.db2.gz REOIVAGMXDVQMJ-YUMQZZPRSA-N 1 2 227.337 0.708 10 0 BCAELO CC(C)OC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000127540422 388725731 /nfs/dbraw/zinc/72/57/31/388725731.db2.gz YWNFZSHHIJQKNV-VIFPVBQESA-N 1 2 216.281 0.452 10 0 BCAELO CC(C)OC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000127540422 388725734 /nfs/dbraw/zinc/72/57/34/388725734.db2.gz YWNFZSHHIJQKNV-VIFPVBQESA-N 1 2 216.281 0.452 10 0 BCAELO C[C@@H]1C[N@H+](C[C@@H]2CNC(=O)O2)CCC1=O ZINC000229511957 388792123 /nfs/dbraw/zinc/79/21/23/388792123.db2.gz VAAXJMVDZORJSC-SFYZADRCSA-N 1 2 212.249 0.006 10 0 BCAELO C[C@@H]1C[N@@H+](C[C@@H]2CNC(=O)O2)CCC1=O ZINC000229511957 388792126 /nfs/dbraw/zinc/79/21/26/388792126.db2.gz VAAXJMVDZORJSC-SFYZADRCSA-N 1 2 212.249 0.006 10 0 BCAELO Cn1ncc(Br)c1CNC(=[NH2+])NO ZINC000575456047 388784989 /nfs/dbraw/zinc/78/49/89/388784989.db2.gz XEECEHFXNMQVCK-UHFFFAOYSA-N 1 2 248.084 0.186 10 0 BCAELO CCCc1nc(N2CCOCC2)nc(N)[nH+]1 ZINC000033902145 132312356 /nfs/dbraw/zinc/31/23/56/132312356.db2.gz GOIPIEMTOZZMNH-UHFFFAOYSA-N 1 2 223.280 0.243 10 0 BCAELO NC(=O)c1cc(N)ccc1[NH+]1CCC(CO)CC1 ZINC000041079583 132349614 /nfs/dbraw/zinc/34/96/14/132349614.db2.gz JJSOLSSECVCMCS-UHFFFAOYSA-N 1 2 249.314 0.576 10 0 BCAELO Nc1ccc(N2CCS(=O)CC2)[nH+]c1 ZINC000049692540 132356556 /nfs/dbraw/zinc/35/65/56/132356556.db2.gz WORGSNXGKIHYOE-UHFFFAOYSA-N 1 2 211.290 0.233 10 0 BCAELO O=C1C[NH2+]CCN1c1cccc(F)c1F ZINC000070937173 132391120 /nfs/dbraw/zinc/39/11/20/132391120.db2.gz CONITEVDRMFOME-UHFFFAOYSA-N 1 2 212.199 0.901 10 0 BCAELO C[C@@H]1C[C@@H]1C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172745311 134269377 /nfs/dbraw/zinc/26/93/77/134269377.db2.gz DGJATYMOIJHMKI-WOPDTQHZSA-N 1 2 238.331 0.576 10 0 BCAELO CC[C@H](O)C[N@@H+]1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173760483 134274910 /nfs/dbraw/zinc/27/49/10/134274910.db2.gz NAXAWQRVJWGKKZ-UWVGGRQHSA-N 1 2 240.307 0.257 10 0 BCAELO CC[C@H](O)C[N@H+]1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173760483 134274911 /nfs/dbraw/zinc/27/49/11/134274911.db2.gz NAXAWQRVJWGKKZ-UWVGGRQHSA-N 1 2 240.307 0.257 10 0 BCAELO CC(=O)CCCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000184718424 134369010 /nfs/dbraw/zinc/36/90/10/134369010.db2.gz FTKMBDDAMHNZEL-LLVKDONJSA-N 1 2 242.319 0.193 10 0 BCAELO CC(=O)CCCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000184718424 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/nfs/dbraw/zinc/00/07/40/176000740.db2.gz KJWBTVFZXLAMIQ-ZCFIWIBFSA-N 1 2 234.259 0.157 10 0 BCAELO C[C@@]1([NH2+]Cc2csnn2)CCS(=O)(=O)C1 ZINC000036945260 176540800 /nfs/dbraw/zinc/54/08/00/176540800.db2.gz INHKIIUXWYDVCW-MRVPVSSYSA-N 1 2 247.345 0.205 10 0 BCAELO C[C@H](c1cccc(N)c1)[N@@H+]1CCNC(=O)C1 ZINC000040908052 177036851 /nfs/dbraw/zinc/03/68/51/177036851.db2.gz DGXQYFRZAQDOTG-SECBINFHSA-N 1 2 219.288 0.762 10 0 BCAELO C[C@H](c1cccc(N)c1)[N@H+]1CCNC(=O)C1 ZINC000040908052 177036853 /nfs/dbraw/zinc/03/68/53/177036853.db2.gz DGXQYFRZAQDOTG-SECBINFHSA-N 1 2 219.288 0.762 10 0 BCAELO C[C@H]1C[NH+](CC(=O)N2CCCC2)C[C@H](C)O1 ZINC000041363419 177243430 /nfs/dbraw/zinc/24/34/30/177243430.db2.gz PXYOJBQDNPAWTE-QWRGUYRKSA-N 1 2 226.320 0.718 10 0 BCAELO C[C@H]1COCC[N@@H+]1CCn1cc(N)ccc1=O ZINC000035773440 177292996 /nfs/dbraw/zinc/29/29/96/177292996.db2.gz XPJUGSVUSCHJAG-JTQLQIEISA-N 1 2 237.303 0.151 10 0 BCAELO C[C@H]1COCC[N@H+]1CCn1cc(N)ccc1=O ZINC000035773440 177292998 /nfs/dbraw/zinc/29/29/98/177292998.db2.gz XPJUGSVUSCHJAG-JTQLQIEISA-N 1 2 237.303 0.151 10 0 BCAELO C[C@H](C[NH+]1[C@@H](C)COC[C@@H]1C)CS(C)(=O)=O ZINC000119365600 177299685 /nfs/dbraw/zinc/29/96/85/177299685.db2.gz ISXWAJWSBGUUQF-VWYCJHECSA-N 1 2 249.376 0.776 10 0 BCAELO Cc1cc(CNC[C@H]2C[N@H+](C)CCO2)nn1C ZINC000487362249 225301937 /nfs/dbraw/zinc/30/19/37/225301937.db2.gz HXFGJQIMBGZGLN-LBPRGKRZSA-N 1 2 238.335 0.149 10 0 BCAELO Cc1cc(CNC[C@H]2C[N@@H+](C)CCO2)nn1C ZINC000487362249 225301941 /nfs/dbraw/zinc/30/19/41/225301941.db2.gz HXFGJQIMBGZGLN-LBPRGKRZSA-N 1 2 238.335 0.149 10 0 BCAELO Cc1cncc(C[N@@H+]2CCOC[C@@H]2CO)c1 ZINC000228635098 487698667 /nfs/dbraw/zinc/69/86/67/487698667.db2.gz IHNSHNXQTWGAMJ-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO Cc1cncc(C[N@H+]2CCOC[C@@H]2CO)c1 ZINC000228635098 487698672 /nfs/dbraw/zinc/69/86/72/487698672.db2.gz IHNSHNXQTWGAMJ-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO O=C(NCCOCCF)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000663003663 487803509 /nfs/dbraw/zinc/80/35/09/487803509.db2.gz MPJUEKIJJJHVSE-ZETCQYMHSA-N 1 2 240.225 0.086 10 0 BCAELO CCn1cc[nH+]c1Cn1cnc2c1ncnc2N ZINC000681764676 487860245 /nfs/dbraw/zinc/86/02/45/487860245.db2.gz OGSBLAUFOVVQIX-UHFFFAOYSA-N 1 2 243.274 0.673 10 0 BCAELO COC[C@H](C)[NH2+]Cc1nc([C@H](C)OC)no1 ZINC000309418076 487922856 /nfs/dbraw/zinc/92/28/56/487922856.db2.gz CZISBMCQDGNTCV-YUMQZZPRSA-N 1 2 229.280 0.902 10 0 BCAELO COc1ccc[nH+]c1N1CCO[C@H](CO)C1 ZINC000160312186 323064689 /nfs/dbraw/zinc/06/46/89/323064689.db2.gz RLSCQOGSVTVOSH-VIFPVBQESA-N 1 2 224.260 0.288 10 0 BCAELO Cc1nc(N2C[C@@H]3CC[C@H](O)C[C@H]3C2)nc(N)[nH+]1 ZINC000631304043 487968075 /nfs/dbraw/zinc/96/80/75/487968075.db2.gz PEOZPIMISILWTA-GUBZILKMSA-N 1 2 249.318 0.359 10 0 BCAELO Cc1nc(N)nc(N2C[C@@H]3CC[C@H](O)C[C@H]3C2)[nH+]1 ZINC000631304043 487968083 /nfs/dbraw/zinc/96/80/83/487968083.db2.gz PEOZPIMISILWTA-GUBZILKMSA-N 1 2 249.318 0.359 10 0 BCAELO COc1c(N)[nH+]cnc1N[C@@H]1CCO[C@H]1C ZINC000134607537 487991162 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/nfs/dbraw/zinc/54/29/89/487542989.db2.gz JCABSAWIFIVUQH-RYUDHWBXSA-N 1 2 245.319 0.223 10 0 BCAELO COc1c(N)[nH+]cnc1NC[C@H]1CCC[C@H]1O ZINC000134912124 487543249 /nfs/dbraw/zinc/54/32/49/487543249.db2.gz PSCSXONZYPFXSK-HTQZYQBOSA-N 1 2 238.291 0.640 10 0 BCAELO COc1c(N)nc[nH+]c1NC[C@H]1CCC[C@H]1O ZINC000134912124 487543254 /nfs/dbraw/zinc/54/32/54/487543254.db2.gz PSCSXONZYPFXSK-HTQZYQBOSA-N 1 2 238.291 0.640 10 0 BCAELO Cc1ccc(C[N@@H+]2CCOC[C@@H]2CO)cn1 ZINC000405651750 487489016 /nfs/dbraw/zinc/48/90/16/487489016.db2.gz RDHPLDOCTULGFR-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO Cc1ccc(C[N@H+]2CCOC[C@@H]2CO)cn1 ZINC000405651750 487489020 /nfs/dbraw/zinc/48/90/20/487489020.db2.gz RDHPLDOCTULGFR-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO CC(C)n1ccnc1C[N@@H+]1C[C@H](O)[C@H](CO)C1 ZINC000668235641 487513209 /nfs/dbraw/zinc/51/32/09/487513209.db2.gz PWMOHXHGIMFHGU-QWRGUYRKSA-N 1 2 239.319 0.249 10 0 BCAELO CC(C)n1ccnc1C[N@H+]1C[C@H](O)[C@H](CO)C1 ZINC000668235641 487513212 /nfs/dbraw/zinc/51/32/12/487513212.db2.gz PWMOHXHGIMFHGU-QWRGUYRKSA-N 1 2 239.319 0.249 10 0 BCAELO CO[C@@H]1C[C@@H](CO)[N@H+](Cc2ncc(C)cn2)C1 ZINC000344737631 490385157 /nfs/dbraw/zinc/38/51/57/490385157.db2.gz OFQIBPKMRSFVOA-WDEREUQCSA-N 1 2 237.303 0.367 10 0 BCAELO CO[C@@H]1C[C@@H](CO)[N@@H+](Cc2ncc(C)cn2)C1 ZINC000344737631 490385159 /nfs/dbraw/zinc/38/51/59/490385159.db2.gz OFQIBPKMRSFVOA-WDEREUQCSA-N 1 2 237.303 0.367 10 0 BCAELO CC(C)n1nnnc1C[N@@H+](C)C[C@@H](O)C1CC1 ZINC000304776239 490387762 /nfs/dbraw/zinc/38/77/62/490387762.db2.gz HMELIWUDDWNERD-SNVBAGLBSA-N 1 2 239.323 0.457 10 0 BCAELO CC(C)n1nnnc1C[N@H+](C)C[C@@H](O)C1CC1 ZINC000304776239 490387756 /nfs/dbraw/zinc/38/77/56/490387756.db2.gz HMELIWUDDWNERD-SNVBAGLBSA-N 1 2 239.323 0.457 10 0 BCAELO Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)N(C)CCO)C2 ZINC000220572296 490616835 /nfs/dbraw/zinc/61/68/35/490616835.db2.gz WWCOSEDTEXADCI-VIFPVBQESA-N 1 2 237.303 0.274 10 0 BCAELO Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)NCCCO)C2 ZINC000220581559 490618105 /nfs/dbraw/zinc/61/81/05/490618105.db2.gz GBWDNTYMALOILZ-SECBINFHSA-N 1 2 237.303 0.322 10 0 BCAELO Cc1[nH]c2c([nH+]1)C[C@H](C(=O)NCCCO)CC2 ZINC000220581559 490618108 /nfs/dbraw/zinc/61/81/08/490618108.db2.gz GBWDNTYMALOILZ-SECBINFHSA-N 1 2 237.303 0.322 10 0 BCAELO CCCCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000074773145 491124112 /nfs/dbraw/zinc/12/41/12/491124112.db2.gz IEKAKNQGKMQSST-JTQLQIEISA-N 1 2 214.309 0.623 10 0 BCAELO CCCCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000074773145 491124113 /nfs/dbraw/zinc/12/41/13/491124113.db2.gz IEKAKNQGKMQSST-JTQLQIEISA-N 1 2 214.309 0.623 10 0 BCAELO CC[C@H](C)Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000757131280 582505822 /nfs/dbraw/zinc/50/58/22/582505822.db2.gz HANCUXAVRGPVSU-WPRPVWTQSA-N 1 2 225.292 0.884 10 0 BCAELO NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CCCCCC1=O ZINC000757151566 582535768 /nfs/dbraw/zinc/53/57/68/582535768.db2.gz QCFRCCNTKWZROK-BDAKNGLRSA-N 1 2 210.277 0.448 10 0 BCAELO NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CCCCCC1=O ZINC000757151566 582535771 /nfs/dbraw/zinc/53/57/71/582535771.db2.gz QCFRCCNTKWZROK-BDAKNGLRSA-N 1 2 210.277 0.448 10 0 BCAELO CC(=O)CC[N@@H+]1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173667108 534726107 /nfs/dbraw/zinc/72/61/07/534726107.db2.gz ZEPMAQRRRIVZFN-JTQLQIEISA-N 1 2 238.291 0.466 10 0 BCAELO CC(=O)CC[N@H+]1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173667108 534726114 /nfs/dbraw/zinc/72/61/14/534726114.db2.gz ZEPMAQRRRIVZFN-JTQLQIEISA-N 1 2 238.291 0.466 10 0 BCAELO CC[NH2+][C@H](Cn1cccn1)C(=O)OCC ZINC000045434936 582878836 /nfs/dbraw/zinc/87/88/36/582878836.db2.gz MDWWDOSEPLZDQI-SECBINFHSA-N 1 2 211.265 0.424 10 0 BCAELO CN[C@@](C)(CCn1cc[nH+]c1)C(=O)OC ZINC000045432318 582879480 /nfs/dbraw/zinc/87/94/80/582879480.db2.gz QRLBBFCDSXZXGR-JTQLQIEISA-N 1 2 211.265 0.424 10 0 BCAELO CC[NH2+][C@H](Cn1cc(Cl)cn1)C(=O)OC ZINC000045436795 582880288 /nfs/dbraw/zinc/88/02/88/582880288.db2.gz IFNRQMYMODBBDN-MRVPVSSYSA-N 1 2 231.683 0.688 10 0 BCAELO N[C@H](c1noc(C[NH3+])n1)c1ccc(F)cc1 ZINC000095532884 527266396 /nfs/dbraw/zinc/26/63/96/527266396.db2.gz PAKFIHWFBBPZPU-VIFPVBQESA-N 1 2 222.223 0.716 10 0 BCAELO CC(C)[C@H](O)C[N@@H+]1CCn2ccnc2C1 ZINC000087538651 535149603 /nfs/dbraw/zinc/14/96/03/535149603.db2.gz NUOQCAADAHLNPH-SNVBAGLBSA-N 1 2 209.293 0.716 10 0 BCAELO CC(C)[C@H](O)C[N@H+]1CCn2ccnc2C1 ZINC000087538651 535149605 /nfs/dbraw/zinc/14/96/05/535149605.db2.gz NUOQCAADAHLNPH-SNVBAGLBSA-N 1 2 209.293 0.716 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1C[C@@H](C)[C@@H](O)C1 ZINC000351817200 535167992 /nfs/dbraw/zinc/16/79/92/535167992.db2.gz VMWFPKCQSKGTOF-BDAKNGLRSA-N 1 2 225.296 0.067 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1C[C@@H](C)[C@@H](O)C1 ZINC000351817200 535167997 /nfs/dbraw/zinc/16/79/97/535167997.db2.gz VMWFPKCQSKGTOF-BDAKNGLRSA-N 1 2 225.296 0.067 10 0 BCAELO CCOCCCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000194610515 535493513 /nfs/dbraw/zinc/49/35/13/535493513.db2.gz QVFVVEKCJGHWGX-NSHDSACASA-N 1 2 244.335 0.250 10 0 BCAELO CCOCCCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000194610515 535493515 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CO[C@H]1C[C@@H](C(=O)Nc2cncnc2)[N@@H+](C)C1 ZINC000886052288 592140858 /nfs/dbraw/zinc/14/08/58/592140858.db2.gz WHCBTVZNSYOFGS-UWVGGRQHSA-N 1 2 236.275 0.134 10 0 BCAELO COC(=O)[C@H]1C[N@H+](Cc2nnc(C)[nH]2)C[C@@H]1C ZINC000310116237 634587562 /nfs/dbraw/zinc/58/75/62/634587562.db2.gz HCMITQJLVBKYSW-CBAPKCEASA-N 1 2 238.291 0.354 10 0 BCAELO COC(=O)[C@H]1C[N@@H+](Cc2nnc(C)[nH]2)C[C@@H]1C ZINC000310116237 634587567 /nfs/dbraw/zinc/58/75/67/634587567.db2.gz HCMITQJLVBKYSW-CBAPKCEASA-N 1 2 238.291 0.354 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])Cc1ccns1 ZINC000044363441 640252865 /nfs/dbraw/zinc/25/28/65/640252865.db2.gz NYODMFAZMOYLGP-ZETCQYMHSA-N 1 2 200.263 0.576 10 0 BCAELO CCOC(=O)[C@H](Cn1cc[nH+]c1)NC1CC1 ZINC000045431622 640557867 /nfs/dbraw/zinc/55/78/67/640557867.db2.gz FPSKMFJKYRSAMY-JTQLQIEISA-N 1 2 223.276 0.567 10 0 BCAELO C[C@@](CCn1cc[nH+]c1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432295 640558024 /nfs/dbraw/zinc/55/80/24/640558024.db2.gz HJXCTNXIKOUCEB-NSHDSACASA-N 1 2 223.276 0.869 10 0 BCAELO COCC[NH2+]Cc1nc([C@@H](OC)C2CC2)no1 ZINC000227328998 640828041 /nfs/dbraw/zinc/82/80/41/640828041.db2.gz NIOMXSORIMQOLO-JTQLQIEISA-N 1 2 241.291 0.903 10 0 BCAELO O[C@@H](C[NH+]1CCOCC1)c1cccnc1 ZINC000062355487 641041133 /nfs/dbraw/zinc/04/11/33/641041133.db2.gz RQCSPGHXATUNOK-NSHDSACASA-N 1 2 208.261 0.447 10 0 BCAELO O=C([O-])[C@@H](CCn1cc[nH+]c1)[NH2+]C1CC1 ZINC000062534917 641058603 /nfs/dbraw/zinc/05/86/03/641058603.db2.gz PKIUWWOVJMPLCH-SECBINFHSA-N 1 2 209.249 0.478 10 0 BCAELO COC(=O)[C@@H](CCn1cncn1)[NH2+]C(C)C ZINC000062535830 641058901 /nfs/dbraw/zinc/05/89/01/641058901.db2.gz OBGQMDGFJSRPGI-SECBINFHSA-N 1 2 226.280 0.208 10 0 BCAELO CC[NH2+][C@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535941 641060021 /nfs/dbraw/zinc/06/00/21/641060021.db2.gz RLPFDIWWHVBSMB-SNVBAGLBSA-N 1 2 225.292 0.733 10 0 BCAELO CC[NH2+][C@](C)(CCn1cccn1)C(=O)OC ZINC000045435226 641613101 /nfs/dbraw/zinc/61/31/01/641613101.db2.gz AEGRKOHZAOHATI-LLVKDONJSA-N 1 2 225.292 0.814 10 0 BCAELO COC[C@@H](C)C(=O)O[C@H](C)C[NH+]1CCOCC1 ZINC000181595798 642886679 /nfs/dbraw/zinc/88/66/79/642886679.db2.gz VVKAOBRWAIZDPF-GHMZBOCLSA-N 1 2 245.319 0.533 10 0 BCAELO CC[NH2+][C@@H](CCn1nccc1C)C(=O)OC ZINC000070687115 643060740 /nfs/dbraw/zinc/06/07/40/643060740.db2.gz SFKIQPVDQKLSHI-JTQLQIEISA-N 1 2 225.292 0.733 10 0 BCAELO C[NH2+][C@](C)(C[C@@H](C)n1cccn1)C(=O)OC ZINC000082800423 643382360 /nfs/dbraw/zinc/38/23/60/643382360.db2.gz HTSMZGFSCZHFHN-MWLCHTKSSA-N 1 2 225.292 0.985 10 0 BCAELO COC(=O)[C@@](N)(Cn1cc[nH+]c1C)C1CC1 ZINC000068943087 643433787 /nfs/dbraw/zinc/43/37/87/643433787.db2.gz GBEZHHIDVDJJSG-LLVKDONJSA-N 1 2 223.276 0.472 10 0 BCAELO COC(=O)[C@@]([NH3+])(Cn1ccnc1C)C1CC1 ZINC000068943087 643433790 /nfs/dbraw/zinc/43/37/90/643433790.db2.gz GBEZHHIDVDJJSG-LLVKDONJSA-N 1 2 223.276 0.472 10 0 BCAELO COC(=O)[C@H]([NH3+])Cc1cnc(C)s1 ZINC000196949381 644425869 /nfs/dbraw/zinc/42/58/69/644425869.db2.gz JPEJIKWUNHSFDQ-SSDOTTSWSA-N 1 2 200.263 0.494 10 0 BCAELO Cn1cc([C@@H]2CC[N@@H+]([C@H]3CCOC3=O)C2)cn1 ZINC000246789899 644606140 /nfs/dbraw/zinc/60/61/40/644606140.db2.gz AHPYQWDBPNWLTB-KOLCDFICSA-N 1 2 235.287 0.525 10 0 BCAELO Cn1cc([C@@H]2CC[N@H+]([C@H]3CCOC3=O)C2)cn1 ZINC000246789899 644606144 /nfs/dbraw/zinc/60/61/44/644606144.db2.gz AHPYQWDBPNWLTB-KOLCDFICSA-N 1 2 235.287 0.525 10 0 BCAELO Cc1nc(NC2CC(C(N)=O)C2)cc[nH+]1 ZINC000716746736 712572046 /nfs/dbraw/zinc/57/20/46/712572046.db2.gz TZANKKPAVDYVIJ-UHFFFAOYSA-N 1 2 206.249 0.461 10 0 BCAELO OC[C@H]1COCC[N@@H+]1CCc1ccns1 ZINC000719847513 712825862 /nfs/dbraw/zinc/82/58/62/712825862.db2.gz PFAQYGDEMVMRFK-VIFPVBQESA-N 1 2 228.317 0.379 10 0 BCAELO OC[C@H]1COCC[N@H+]1CCc1ccns1 ZINC000719847513 712825864 /nfs/dbraw/zinc/82/58/64/712825864.db2.gz PFAQYGDEMVMRFK-VIFPVBQESA-N 1 2 228.317 0.379 10 0 BCAELO C[C@H](NC(=O)C[C@@H]([NH3+])C(F)F)[C@@H]1CCCO1 ZINC000724771389 710745773 /nfs/dbraw/zinc/74/57/73/710745773.db2.gz KQBLRCFUWXGKRW-RNJXMRFFSA-N 1 2 236.262 0.653 10 0 BCAELO C/C=C\C(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000707830954 712179006 /nfs/dbraw/zinc/17/90/06/712179006.db2.gz LRUCIOIWQNBBKE-LWTINBJPSA-N 1 2 212.293 0.352 10 0 BCAELO C/C=C\C(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000707830954 712179008 /nfs/dbraw/zinc/17/90/08/712179008.db2.gz LRUCIOIWQNBBKE-LWTINBJPSA-N 1 2 212.293 0.352 10 0 BCAELO Cc1c(F)ncnc1NC[C@@H]1C[N@H+](C)CCO1 ZINC000710153905 712245979 /nfs/dbraw/zinc/24/59/79/712245979.db2.gz NRVYFSGBSGURCN-SECBINFHSA-N 1 2 240.282 0.667 10 0 BCAELO Cc1c(F)ncnc1NC[C@@H]1C[N@@H+](C)CCO1 ZINC000710153905 712245980 /nfs/dbraw/zinc/24/59/80/712245980.db2.gz NRVYFSGBSGURCN-SECBINFHSA-N 1 2 240.282 0.667 10 0 BCAELO Cc1cnc([C@H](C)[NH2+]CCn2cnnn2)o1 ZINC000712597527 712436237 /nfs/dbraw/zinc/43/62/37/712436237.db2.gz NBAOLEUXNYZERE-QMMMGPOBSA-N 1 2 222.252 0.320 10 0 BCAELO C[C@H]([NH2+]CC(=O)N1CCCC1)c1cn(C)nn1 ZINC000715873365 712538026 /nfs/dbraw/zinc/53/80/26/712538026.db2.gz AGHKLNVMQYYAAG-VIFPVBQESA-N 1 2 237.307 0.088 10 0 BCAELO CCCNC(=O)[C@H](C)[NH2+][C@H](C)c1cn(C)nn1 ZINC000715901137 712541282 /nfs/dbraw/zinc/54/12/82/712541282.db2.gz JFTKIQLRGLWYLN-BDAKNGLRSA-N 1 2 239.323 0.380 10 0 BCAELO CC[C@H](C)NC(=O)C[NH2+][C@H](C)c1cn(C)nn1 ZINC000720594140 712856697 /nfs/dbraw/zinc/85/66/97/712856697.db2.gz CVLDHNLDQNRSJD-DTWKUNHWSA-N 1 2 239.323 0.380 10 0 BCAELO OC[C@@H]1COCC[N@@H+]1Cc1ccc2c(c1)CCO2 ZINC000720779160 712865462 /nfs/dbraw/zinc/86/54/62/712865462.db2.gz ITYOYPDIPLDXRF-CYBMUJFWSA-N 1 2 249.310 0.815 10 0 BCAELO OC[C@@H]1COCC[N@H+]1Cc1ccc2c(c1)CCO2 ZINC000720779160 712865465 /nfs/dbraw/zinc/86/54/65/712865465.db2.gz ITYOYPDIPLDXRF-CYBMUJFWSA-N 1 2 249.310 0.815 10 0 BCAELO CCOC(=O)C(F)(F)C[NH2+]C[C@@H](C)O ZINC000685957257 538904530 /nfs/dbraw/zinc/90/45/30/538904530.db2.gz OUOZCAHSARXVAW-ZCFIWIBFSA-N 1 2 211.208 0.155 10 0 BCAELO COCCC1(C[NH2+]CC(=O)OC)CCC1 ZINC000685961022 538908123 /nfs/dbraw/zinc/90/81/23/538908123.db2.gz MUBHDDNOEBQYNC-UHFFFAOYSA-N 1 2 215.293 0.956 10 0 BCAELO COC(=O)c1n[nH]nc1[C@@H]([NH3+])CC(F)F ZINC000685953230 538897331 /nfs/dbraw/zinc/89/73/31/538897331.db2.gz HVQMVRFRTGQBAB-VKHMYHEASA-N 1 2 220.179 0.246 10 0 BCAELO Nc1cn(CCn2ccccc2=O)c[nH+]1 ZINC000685964314 538911078 /nfs/dbraw/zinc/91/10/78/538911078.db2.gz YTMITSDSXLZINZ-UHFFFAOYSA-N 1 2 204.233 0.327 10 0 BCAELO Cc1cc([N@@H+]2CC[C@H](C(N)=O)C2)ccc1N ZINC000144774840 178119350 /nfs/dbraw/zinc/11/93/50/178119350.db2.gz ONSCFWIHKWBABK-VIFPVBQESA-N 1 2 219.288 0.889 10 0 BCAELO Cc1cc([N@H+]2CC[C@H](C(N)=O)C2)ccc1N ZINC000144774840 178119352 /nfs/dbraw/zinc/11/93/52/178119352.db2.gz ONSCFWIHKWBABK-VIFPVBQESA-N 1 2 219.288 0.889 10 0 BCAELO CCOC(=O)CCC[N@@H+]1CCOC[C@@H]1CO ZINC000261168236 398206509 /nfs/dbraw/zinc/20/65/09/398206509.db2.gz ZCHKOEWDPRCAIR-JTQLQIEISA-N 1 2 231.292 0.023 10 0 BCAELO CCOC(=O)CCC[N@H+]1CCOC[C@@H]1CO ZINC000261168236 398206510 /nfs/dbraw/zinc/20/65/10/398206510.db2.gz ZCHKOEWDPRCAIR-JTQLQIEISA-N 1 2 231.292 0.023 10 0 BCAELO Cc1cc(N2CC[C@@H](CCO)C2)nc[nH+]1 ZINC000161925431 349521448 /nfs/dbraw/zinc/52/14/48/349521448.db2.gz UPXFDGMQGYYHHS-JTQLQIEISA-N 1 2 207.277 0.994 10 0 BCAELO Cc1nn(C)cc1C[N@@H+]1CCCNC(=O)[C@H]1C ZINC000189087608 346856985 /nfs/dbraw/zinc/85/69/85/346856985.db2.gz DUFYCFMFAXJDHC-SNVBAGLBSA-N 1 2 236.319 0.439 10 0 BCAELO Cc1nn(C)cc1C[N@H+]1CCCNC(=O)[C@H]1C ZINC000189087608 346856987 /nfs/dbraw/zinc/85/69/87/346856987.db2.gz DUFYCFMFAXJDHC-SNVBAGLBSA-N 1 2 236.319 0.439 10 0 BCAELO Cc1[nH]ncc1[C@@H](C)[NH2+][C@@H]1CCc2ncnn2C1 ZINC000180853322 538958728 /nfs/dbraw/zinc/95/87/28/538958728.db2.gz CVGWGSXDJZNBKS-PSASIEDQSA-N 1 2 246.318 0.975 10 0 BCAELO CCn1cc(C[N@@H+]2CCCNC(=O)[C@@H]2C)cn1 ZINC000189089178 346857655 /nfs/dbraw/zinc/85/76/55/346857655.db2.gz YURSXTGJJFYWRB-JTQLQIEISA-N 1 2 236.319 0.613 10 0 BCAELO CCn1cc(C[N@H+]2CCCNC(=O)[C@@H]2C)cn1 ZINC000189089178 346857656 /nfs/dbraw/zinc/85/76/56/346857656.db2.gz YURSXTGJJFYWRB-JTQLQIEISA-N 1 2 236.319 0.613 10 0 BCAELO CCc1nnc(C[NH2+][C@@H](C(=O)NC)C(C)C)o1 ZINC000183633033 538967346 /nfs/dbraw/zinc/96/73/46/538967346.db2.gz HTJIHKCQTHHLMP-SNVBAGLBSA-N 1 2 240.307 0.492 10 0 BCAELO C[C@H]1COCC[N@@H+]1Cc1ccncc1N ZINC000148551422 342791092 /nfs/dbraw/zinc/79/10/92/342791092.db2.gz YLJUDZFUHDAUAF-VIFPVBQESA-N 1 2 207.277 0.885 10 0 BCAELO C[C@H]1COCC[N@H+]1Cc1ccncc1N ZINC000148551422 342791093 /nfs/dbraw/zinc/79/10/93/342791093.db2.gz YLJUDZFUHDAUAF-VIFPVBQESA-N 1 2 207.277 0.885 10 0 BCAELO COC(=O)[C@H]1C(=O)CC(C)(C)[NH2+]C1(C)C ZINC000035645951 342803386 /nfs/dbraw/zinc/80/33/86/342803386.db2.gz FZQMQLOFIFWFQC-MRVPVSSYSA-N 1 2 213.277 0.895 10 0 in-vitro BCAELO Cc1nc(N[C@@H]2CCOC[C@@H]2O)cc[nH+]1 ZINC000624683305 342819150 /nfs/dbraw/zinc/81/91/50/342819150.db2.gz IYZSCNRESCQGHC-BDAKNGLRSA-N 1 2 209.249 0.347 10 0 BCAELO O=C(Cn1cc[nH+]c1)N[C@@H]1CCCC[C@@H]1CO ZINC000379916527 538981289 /nfs/dbraw/zinc/98/12/89/538981289.db2.gz OMQBCUHFNACRQQ-GHMZBOCLSA-N 1 2 237.303 0.550 10 0 BCAELO O=C1CCC[C@@H]1N1CC[NH+](C2CC2)CC1 ZINC000042490774 362003323 /nfs/dbraw/zinc/00/33/23/362003323.db2.gz CESYGTSGBZLZGG-NSHDSACASA-N 1 2 208.305 0.888 10 0 BCAELO O=C1CCC[C@@H]1[NH+]1CCN(C2CC2)CC1 ZINC000042490774 362003329 /nfs/dbraw/zinc/00/33/29/362003329.db2.gz CESYGTSGBZLZGG-NSHDSACASA-N 1 2 208.305 0.888 10 0 BCAELO CC[N@@H+]1CCO[C@H](CNC(=O)CCC(C)=O)C1 ZINC000134706138 342878321 /nfs/dbraw/zinc/87/83/21/342878321.db2.gz GSDCAHLDPGPLFK-LLVKDONJSA-N 1 2 242.319 0.193 10 0 BCAELO CC[N@H+]1CCO[C@H](CNC(=O)CCC(C)=O)C1 ZINC000134706138 342878322 /nfs/dbraw/zinc/87/83/22/342878322.db2.gz GSDCAHLDPGPLFK-LLVKDONJSA-N 1 2 242.319 0.193 10 0 BCAELO C[N@@H+]1CCC[C@@]2(CC1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226597838 342903038 /nfs/dbraw/zinc/90/30/38/342903038.db2.gz LGHAEIGKMGRENZ-PSASIEDQSA-N 1 2 230.333 0.588 10 0 BCAELO C[N@H+]1CCC[C@@]2(CC1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226597838 342903039 /nfs/dbraw/zinc/90/30/39/342903039.db2.gz LGHAEIGKMGRENZ-PSASIEDQSA-N 1 2 230.333 0.588 10 0 BCAELO O=CN1CCN(c2[nH]c3ccccc3[nH+]2)CC1 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ZINC000184010144 384548728 /nfs/dbraw/zinc/54/87/28/384548728.db2.gz CYFMUPMCSWQMTR-ZJUUUORDSA-N 1 2 228.317 0.379 10 0 BCAELO CCCNC(=O)C[NH+]1[C@H](C)COC[C@H]1C ZINC000077368372 384881327 /nfs/dbraw/zinc/88/13/27/384881327.db2.gz LFRBVHLFNAXCPC-NXEZZACHSA-N 1 2 214.309 0.622 10 0 BCAELO O=C([C@@H]1CCOC1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000177781329 384858043 /nfs/dbraw/zinc/85/80/43/384858043.db2.gz XGOIFNSMYYZVLY-VXGBXAGGSA-N 1 2 249.314 0.911 10 0 BCAELO CC[C@]1(c2ccc(N)cc2)C[C@@H]([NH3+])C(=O)NC1=O ZINC000095588088 384917793 /nfs/dbraw/zinc/91/77/93/384917793.db2.gz INRQAACYWIXGBF-ZWNOBZJWSA-N 1 2 247.298 0.290 10 0 BCAELO CC[C@H](Nc1[nH+]cnc2c1cnn2C)C(N)=O ZINC000290897090 384937287 /nfs/dbraw/zinc/93/72/87/384937287.db2.gz DODRCZWTZPKLPM-ZETCQYMHSA-N 1 2 234.263 0.039 10 0 BCAELO Cn1ccc(C[N@@H+]2CCO[C@@H](CO)C2)c1 ZINC000128401908 384946651 /nfs/dbraw/zinc/94/66/51/384946651.db2.gz LHLTWRJDNFZGJM-LLVKDONJSA-N 1 2 210.277 0.218 10 0 BCAELO Cn1ccc(C[N@H+]2CCO[C@@H](CO)C2)c1 ZINC000128401908 384946655 /nfs/dbraw/zinc/94/66/55/384946655.db2.gz LHLTWRJDNFZGJM-LLVKDONJSA-N 1 2 210.277 0.218 10 0 BCAELO Cn1cc([C@H]2CCC[N@@H+]2Cc2ncnn2C)cn1 ZINC000177118422 385185829 /nfs/dbraw/zinc/18/58/29/385185829.db2.gz VCJLGJYPLHMNCY-LLVKDONJSA-N 1 2 246.318 0.886 10 0 BCAELO Cn1cc([C@H]2CCC[N@H+]2Cc2ncnn2C)cn1 ZINC000177118422 385185831 /nfs/dbraw/zinc/18/58/31/385185831.db2.gz VCJLGJYPLHMNCY-LLVKDONJSA-N 1 2 246.318 0.886 10 0 BCAELO Cc1ccc(NC(=O)[C@@H]2COCC[NH2+]2)cn1 ZINC000164831611 385311891 /nfs/dbraw/zinc/31/18/91/385311891.db2.gz TZLGDTFZEMVBPU-JTQLQIEISA-N 1 2 221.260 0.317 10 0 BCAELO CC(=O)C[N@@H+]1CCCNC(=O)[C@H]1CC(C)C ZINC000257794188 385496425 /nfs/dbraw/zinc/49/64/25/385496425.db2.gz RTCRBTGOPNANSC-LLVKDONJSA-N 1 2 226.320 0.812 10 0 BCAELO CC(=O)C[N@H+]1CCCNC(=O)[C@H]1CC(C)C ZINC000257794188 385496427 /nfs/dbraw/zinc/49/64/27/385496427.db2.gz RTCRBTGOPNANSC-LLVKDONJSA-N 1 2 226.320 0.812 10 0 BCAELO Cc1nnc(NC[C@H](C)[NH+]2CCOCC2)o1 ZINC000309470930 385599211 /nfs/dbraw/zinc/59/92/11/385599211.db2.gz QYIIFONEXVIBBH-QMMMGPOBSA-N 1 2 226.280 0.511 10 0 BCAELO COC[C@H]1CC[N@@H+]1Cc1nccc(N)n1 ZINC000293468308 385612869 /nfs/dbraw/zinc/61/28/69/385612869.db2.gz DVXSASRBDRVPIS-MRVPVSSYSA-N 1 2 208.265 0.280 10 0 BCAELO COC[C@H]1CC[N@H+]1Cc1nccc(N)n1 ZINC000293468308 385612875 /nfs/dbraw/zinc/61/28/75/385612875.db2.gz DVXSASRBDRVPIS-MRVPVSSYSA-N 1 2 208.265 0.280 10 0 BCAELO Cc1cnc([C@H](C)[NH2+]CC(=O)N2CCC2)o1 ZINC000336726140 385878777 /nfs/dbraw/zinc/87/87/77/385878777.db2.gz BOQYBRUYRSHXQV-VIFPVBQESA-N 1 2 223.276 0.866 10 0 BCAELO COC(=O)[C@H]([NH2+]C[C@H](O)C(C)(C)C)C1CC1 ZINC000336757522 386603222 /nfs/dbraw/zinc/60/32/22/386603222.db2.gz HRZLQRSSPQUNFR-VHSXEESVSA-N 1 2 229.320 0.935 10 0 BCAELO C[C@H]1SCC[C@@H]1N1C[NH2+][C@@H](C)C1=O ZINC000307583660 386737365 /nfs/dbraw/zinc/73/73/65/386737365.db2.gz ZKKSURRTVAOVNW-RNJXMRFFSA-N 1 2 200.307 0.658 10 0 BCAELO [NH3+]Cc1c[nH]n(Cc2ccccc2)c1=O ZINC000575575718 387005931 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ZINC000648079648 387508725 /nfs/dbraw/zinc/50/87/25/387508725.db2.gz IJGPGIQVMCJUQF-MRVPVSSYSA-N 1 2 244.245 0.332 10 0 BCAELO Cc1cc(CNC(=O)[C@H]2CC(F)(F)C[NH2+]2)n[nH]1 ZINC000648079648 387508727 /nfs/dbraw/zinc/50/87/27/387508727.db2.gz IJGPGIQVMCJUQF-MRVPVSSYSA-N 1 2 244.245 0.332 10 0 BCAELO C[C@H](NC(=O)NC[C@H]1C[N@H+](C)CCO1)C1CC1 ZINC000104778672 387523460 /nfs/dbraw/zinc/52/34/60/387523460.db2.gz ZBYZMUWUYPGKCW-ONGXEEELSA-N 1 2 241.335 0.415 10 0 BCAELO C[C@H](NC(=O)NC[C@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000104778672 387523464 /nfs/dbraw/zinc/52/34/64/387523464.db2.gz ZBYZMUWUYPGKCW-ONGXEEELSA-N 1 2 241.335 0.415 10 0 BCAELO CCCCCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000104778387 387523718 /nfs/dbraw/zinc/52/37/18/387523718.db2.gz LPQPGYNRMHHHMD-NSHDSACASA-N 1 2 243.351 0.806 10 0 BCAELO CCCCCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000104778387 387523722 /nfs/dbraw/zinc/52/37/22/387523722.db2.gz LPQPGYNRMHHHMD-NSHDSACASA-N 1 2 243.351 0.806 10 0 BCAELO C[C@@H]1C[N@H+](C)C[C@@H](CNC(=O)C(F)(F)F)O1 ZINC000575526632 387535624 /nfs/dbraw/zinc/53/56/24/387535624.db2.gz XEBSOZLCZJXDPI-RNFRBKRXSA-N 1 2 240.225 0.384 10 0 BCAELO CCOCCNC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000084678606 387464027 /nfs/dbraw/zinc/46/40/27/387464027.db2.gz BJJXQZZPNFPCIX-QWRGUYRKSA-N 1 2 244.335 0.248 10 0 BCAELO C[C@@H](CNC(=O)N(C)C1CC1)[NH+]1CCOCC1 ZINC000114926802 387573771 /nfs/dbraw/zinc/57/37/71/387573771.db2.gz BYOPNFZEQLBYLB-JTQLQIEISA-N 1 2 241.335 0.511 10 0 BCAELO CC[C@H]1[NH2+][C@H](C)N(C2CSC2)C1=O ZINC000575550098 387641516 /nfs/dbraw/zinc/64/15/16/387641516.db2.gz OJVJRMBXVBGOQX-POYBYMJQSA-N 1 2 200.307 0.658 10 0 BCAELO CC[C@]1(C)[NH2+]CN(C2CSC2)C1=O ZINC000575549736 387647871 /nfs/dbraw/zinc/64/78/71/387647871.db2.gz MNYMARCJVZXHHX-VIFPVBQESA-N 1 2 200.307 0.660 10 0 BCAELO COC(=O)[C@@H]1CCCC[N@@H+]1C[C@@H]1COCCO1 ZINC000430998958 387668499 /nfs/dbraw/zinc/66/84/99/387668499.db2.gz AFYVTQGAXTYPEJ-MNOVXSKESA-N 1 2 243.303 0.429 10 0 BCAELO COC(=O)[C@@H]1CCCC[N@H+]1C[C@@H]1COCCO1 ZINC000430998958 387668503 /nfs/dbraw/zinc/66/85/03/387668503.db2.gz AFYVTQGAXTYPEJ-MNOVXSKESA-N 1 2 243.303 0.429 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)c2ccoc2)C1 ZINC000194626562 387887363 /nfs/dbraw/zinc/88/73/63/387887363.db2.gz QTCNDTIDQQELQQ-SNVBAGLBSA-N 1 2 224.260 0.340 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)c2ccoc2)C1 ZINC000194626562 387887365 /nfs/dbraw/zinc/88/73/65/387887365.db2.gz QTCNDTIDQQELQQ-SNVBAGLBSA-N 1 2 224.260 0.340 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)CC(F)(F)F)C1 ZINC000194613430 387887440 /nfs/dbraw/zinc/88/74/40/387887440.db2.gz MLWNLBFPFLRCKD-ZETCQYMHSA-N 1 2 240.225 0.386 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)CC(F)(F)F)C1 ZINC000194613430 387887444 /nfs/dbraw/zinc/88/74/44/387887444.db2.gz MLWNLBFPFLRCKD-ZETCQYMHSA-N 1 2 240.225 0.386 10 0 BCAELO CC[C@@H](C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000194618970 387887883 /nfs/dbraw/zinc/88/78/83/387887883.db2.gz AQJLVRRNPPETKA-ZJUUUORDSA-N 1 2 214.309 0.479 10 0 BCAELO CC[C@@H](C)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000194618970 387887890 /nfs/dbraw/zinc/88/78/90/387887890.db2.gz AQJLVRRNPPETKA-ZJUUUORDSA-N 1 2 214.309 0.479 10 0 BCAELO CNC(=O)C[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000195513359 387921694 /nfs/dbraw/zinc/92/16/94/387921694.db2.gz MAJDWDXDOIBINA-UHFFFAOYSA-N 1 2 222.292 0.335 10 0 BCAELO CCn1c(C)nnc1C[N@@H+]1C[C@H](O)C(C)(C)C1 ZINC000447799550 388093380 /nfs/dbraw/zinc/09/33/80/388093380.db2.gz JOWLSSVMAMFFKB-JTQLQIEISA-N 1 2 238.335 0.809 10 0 BCAELO CCn1c(C)nnc1C[N@H+]1C[C@H](O)C(C)(C)C1 ZINC000447799550 388093383 /nfs/dbraw/zinc/09/33/83/388093383.db2.gz JOWLSSVMAMFFKB-JTQLQIEISA-N 1 2 238.335 0.809 10 0 BCAELO Cc1ccc(C[N@@H+]2CC[C@]([NH3+])(C(=O)[O-])C2)o1 ZINC000067784884 388407703 /nfs/dbraw/zinc/40/77/03/388407703.db2.gz ZKISVCNQDDYKLL-LLVKDONJSA-N 1 2 224.260 0.576 10 0 BCAELO Cc1ccc(C[N@H+]2CC[C@]([NH3+])(C(=O)[O-])C2)o1 ZINC000067784884 388407707 /nfs/dbraw/zinc/40/77/07/388407707.db2.gz ZKISVCNQDDYKLL-LLVKDONJSA-N 1 2 224.260 0.576 10 0 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CC[C@@H](O)CN1CC[NH+](CCC(C)=O)CC1 ZINC000173451157 641178727 /nfs/dbraw/zinc/17/87/27/641178727.db2.gz CYLAMCYOSPHFIJ-GFCCVEGCSA-N 1 2 228.336 0.354 10 0 BCAELO COC[C@@H]([NH3+])c1nc(-c2cscn2)no1 ZINC000088001271 641225301 /nfs/dbraw/zinc/22/53/01/641225301.db2.gz VDWNDLXLTCYCPO-RXMQYKEDSA-N 1 2 226.261 0.839 10 0 BCAELO CC(=O)[C@@H]1CCC[N@@H+](Cc2cn(C)nn2)C1 ZINC000232580296 641307188 /nfs/dbraw/zinc/30/71/88/641307188.db2.gz QDTQYJMEKRFYTM-SNVBAGLBSA-N 1 2 222.292 0.616 10 0 BCAELO CC(=O)[C@@H]1CCC[N@H+](Cc2cn(C)nn2)C1 ZINC000232580296 641307194 /nfs/dbraw/zinc/30/71/94/641307194.db2.gz QDTQYJMEKRFYTM-SNVBAGLBSA-N 1 2 222.292 0.616 10 0 BCAELO CCn1c[nH+]cc1CN1CCOC[C@H]1CO ZINC000159288885 641675619 /nfs/dbraw/zinc/67/56/19/641675619.db2.gz NYXBOLQKGIEEGV-LLVKDONJSA-N 1 2 225.292 0.096 10 0 BCAELO CC[NH2+][C@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686675 643059462 /nfs/dbraw/zinc/05/94/62/643059462.db2.gz BBIFRHVBOGVFSB-SNVBAGLBSA-N 1 2 225.292 0.733 10 0 BCAELO 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C[C@H]([NH2+][C@@H](C)c1cn(C)nn1)C(=O)NC1CC1 ZINC000715881012 712539304 /nfs/dbraw/zinc/53/93/04/712539304.db2.gz WPKONOKWGKUQMT-YUMQZZPRSA-N 1 2 237.307 0.133 10 0 BCAELO CC[C@H](C)NC(=O)C[NH2+][C@@H](C)c1cn(C)nn1 ZINC000720594143 712856431 /nfs/dbraw/zinc/85/64/31/712856431.db2.gz CVLDHNLDQNRSJD-IUCAKERBSA-N 1 2 239.323 0.380 10 0 BCAELO CCOC(=O)C(F)(F)C[NH2+]CCOC ZINC000685956831 538901072 /nfs/dbraw/zinc/90/10/72/538901072.db2.gz GXPFRZGAJOYRJU-UHFFFAOYSA-N 1 2 211.208 0.421 10 0 BCAELO CCCS(=O)(=O)CCn1c[nH+]c(N)c1 ZINC000685964301 538911038 /nfs/dbraw/zinc/91/10/38/538911038.db2.gz QOMRAHCMHZWGRQ-UHFFFAOYSA-N 1 2 217.294 0.290 10 0 BCAELO CS(=O)(=O)N1CC[C@@H](c2ccc[nH+]c2N)C1 ZINC000616612329 349513583 /nfs/dbraw/zinc/51/35/83/349513583.db2.gz RYQBKBWZPBIKSY-MRVPVSSYSA-N 1 2 241.316 0.413 10 0 BCAELO CC(C)(C)OC(=O)[C@@H]([NH3+])[C@H](O)c1cccnc1 ZINC000536959880 398199405 /nfs/dbraw/zinc/19/94/05/398199405.db2.gz LKVCXDBLOSRPFL-VHSXEESVSA-N 1 2 238.287 0.784 10 0 BCAELO Cc1cc(NC(=O)[C@H]2CSC[NH2+]2)on1 ZINC000019480717 178149069 /nfs/dbraw/zinc/14/90/69/178149069.db2.gz WTLQALKXRQMWID-ZCFIWIBFSA-N 1 2 213.262 0.584 10 0 BCAELO COC(=O)N1CCOC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000616660402 398223402 /nfs/dbraw/zinc/22/34/02/398223402.db2.gz HSTVYACOWLWBNB-QMMMGPOBSA-N 1 2 225.248 0.592 10 0 BCAELO Cc1cc([C@H](C)[NH2+][C@@H]2CCCNC2=O)no1 ZINC000309372140 178254387 /nfs/dbraw/zinc/25/43/87/178254387.db2.gz CCYDCKVLAVTKBC-DTWKUNHWSA-N 1 2 223.276 0.912 10 0 BCAELO Cc1ccc(=O)n(Cc2cc[nH+]c(N)c2)n1 ZINC000061811000 178361817 /nfs/dbraw/zinc/36/18/17/178361817.db2.gz ICAWKDJBLFXSJL-UHFFFAOYSA-N 1 2 216.244 0.577 10 0 BCAELO Cc1ccc(=O)n(Cc2ccc[nH+]c2N)n1 ZINC000061810996 178361891 /nfs/dbraw/zinc/36/18/91/178361891.db2.gz MONKNLLBZKNDKO-UHFFFAOYSA-N 1 2 216.244 0.577 10 0 BCAELO CCCCS(=O)(=O)N[C@@H](C[NH3+])C(F)(F)F ZINC000401645668 538949942 /nfs/dbraw/zinc/94/99/42/538949942.db2.gz LEYDUNNRIBFFMS-LURJTMIESA-N 1 2 248.270 0.596 10 0 BCAELO 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Nc1cccc(CNS(=O)(=O)C2CC2)[nH+]1 ZINC000725270385 538102274 /nfs/dbraw/zinc/10/22/74/538102274.db2.gz JRLDSWCXEHXHPE-UHFFFAOYSA-N 1 2 227.289 0.246 10 0 BCAELO CC[C@H](C)[C@@H]1[NH2+][C@]2(CCSC2)NC1=O ZINC000307366142 352450309 /nfs/dbraw/zinc/45/03/09/352450309.db2.gz KMFBSYMZLDKOJQ-OYNCUSHFSA-N 1 2 214.334 0.954 10 0 BCAELO Cn1cc[nH+]c1CNC(=O)c1cccnc1N ZINC000082698115 180745487 /nfs/dbraw/zinc/74/54/87/180745487.db2.gz UGYBKLHYEHSUOF-UHFFFAOYSA-N 1 2 231.259 0.327 10 0 BCAELO Cn1cc[nH+]c1CNC(=O)c1ccn(C)c(=O)c1 ZINC000221015700 180745494 /nfs/dbraw/zinc/74/54/94/180745494.db2.gz UCMREVDCODHUFW-UHFFFAOYSA-N 1 2 246.270 0.049 10 0 BCAELO C[C@@H]1CN(C(=O)OC(C)(C)C)CC2(COC2)[NH2+]1 ZINC000498036445 352569982 /nfs/dbraw/zinc/56/99/82/352569982.db2.gz HEQKBJZRHDPYEM-SECBINFHSA-N 1 2 242.319 0.984 10 0 BCAELO O=C1OCC[C@H]1[NH2+][C@@H]1CCC2(C1)OCCO2 ZINC000307630228 352712509 /nfs/dbraw/zinc/71/25/09/352712509.db2.gz NTBXWFQMESDNON-RKDXNWHRSA-N 1 2 227.260 0.187 10 0 BCAELO O=S1(=O)CC([NH2+]Cc2ccc(Cl)nc2)C1 ZINC000308880093 538105696 /nfs/dbraw/zinc/10/56/96/538105696.db2.gz PPKHEOUFAHFYHE-UHFFFAOYSA-N 1 2 246.719 0.622 10 0 BCAELO CN1CC[N@H+](C)C[C@@H]1C(=O)c1ccco1 ZINC000226061044 353072787 /nfs/dbraw/zinc/07/27/87/353072787.db2.gz SIZDNISQQPTQRA-SECBINFHSA-N 1 2 208.261 0.708 10 0 BCAELO CN1CC[N@@H+](C)C[C@@H]1C(=O)c1ccco1 ZINC000226061044 353072792 /nfs/dbraw/zinc/07/27/92/353072792.db2.gz SIZDNISQQPTQRA-SECBINFHSA-N 1 2 208.261 0.708 10 0 BCAELO C[C@H]1CSCCN1C(=O)C(F)(F)C[NH3+] ZINC000307039194 353050984 /nfs/dbraw/zinc/05/09/84/353050984.db2.gz IZFSYMMWTIUDPQ-LURJTMIESA-N 1 2 224.276 0.544 10 0 BCAELO CC(=O)c1cnn(Cc2c[nH+]cn2C)c1 ZINC000307695068 353094220 /nfs/dbraw/zinc/09/42/20/353094220.db2.gz YZBGQYLEFCSPKO-UHFFFAOYSA-N 1 2 204.233 0.868 10 0 BCAELO Cc1cc(NC(=O)[C@H]2COCC[NH2+]2)cs1 ZINC000638993941 353227361 /nfs/dbraw/zinc/22/73/61/353227361.db2.gz GUOYQZLEUODBTG-SECBINFHSA-N 1 2 226.301 0.983 10 0 BCAELO Cc1cc(NC(=O)[C@@H]2COCC[NH2+]2)cs1 ZINC000638998797 353244538 /nfs/dbraw/zinc/24/45/38/353244538.db2.gz GUOYQZLEUODBTG-VIFPVBQESA-N 1 2 226.301 0.983 10 0 BCAELO CCOC(=O)[C@@H](C)[NH2+]C[C@@H](O)C1CC1 ZINC000070917305 188287677 /nfs/dbraw/zinc/28/76/77/188287677.db2.gz RHOAHXGDOVNKCR-VXNVDRBHSA-N 1 2 201.266 0.299 10 0 BCAELO C[C@H]([NH2+][C@@]1(C)CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000037907313 188289197 /nfs/dbraw/zinc/28/91/97/188289197.db2.gz QCTFBEOPFUFQET-WPRPVWTQSA-N 1 2 243.332 0.638 10 0 BCAELO CC(=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000038609566 188290585 /nfs/dbraw/zinc/29/05/85/188290585.db2.gz KVVNHTMDRVYYII-NSHDSACASA-N 1 2 245.282 0.700 10 0 BCAELO N[C@H](C(=O)N1CCn2cc[nH+]c2C1)C(F)(F)F ZINC000334685054 354430768 /nfs/dbraw/zinc/43/07/68/354430768.db2.gz UKCFSUNFUSWNOV-SSDOTTSWSA-N 1 2 248.208 0.115 10 0 BCAELO CC[C@@H](CO)[N@H+](C)Cc1nnc(C)n1CC ZINC000345876293 354794015 /nfs/dbraw/zinc/79/40/15/354794015.db2.gz ASZWGWJSIHORIR-JTQLQIEISA-N 1 2 226.324 0.809 10 0 BCAELO CC[C@@H](CO)[N@@H+](C)Cc1nnc(C)n1CC ZINC000345876293 354794019 /nfs/dbraw/zinc/79/40/19/354794019.db2.gz ASZWGWJSIHORIR-JTQLQIEISA-N 1 2 226.324 0.809 10 0 BCAELO COC(=O)[C@H]([NH2+][C@@H]1CCO[C@@H]1C)C1CC1 ZINC000234581500 363425105 /nfs/dbraw/zinc/42/51/05/363425105.db2.gz UMSNKZKXWWILAB-SZEHBUNVSA-N 1 2 213.277 0.705 10 0 BCAELO CS(=O)(=O)[C@H]1CC[N@H+](C/C=C\Cl)C1 ZINC000308312608 355335075 /nfs/dbraw/zinc/33/50/75/355335075.db2.gz SXEVYHOHRFBFMX-LTMVXPGCSA-N 1 2 223.725 0.858 10 0 BCAELO CS(=O)(=O)[C@H]1CC[N@@H+](C/C=C\Cl)C1 ZINC000308312608 355335079 /nfs/dbraw/zinc/33/50/79/355335079.db2.gz SXEVYHOHRFBFMX-LTMVXPGCSA-N 1 2 223.725 0.858 10 0 BCAELO NC(=[NH2+])Nc1ccc([C@H]([NH3+])[P@@](=O)([O-])O)cc1 ZINC000096927713 181190703 /nfs/dbraw/zinc/19/07/03/181190703.db2.gz BSLYPYFABFFNHY-SSDOTTSWSA-N 1 2 244.191 0.127 10 0 in-vitro BCAELO NC(=[NH2+])Nc1ccc([C@H]([NH3+])[P@](=O)([O-])O)cc1 ZINC000096927713 181190704 /nfs/dbraw/zinc/19/07/04/181190704.db2.gz BSLYPYFABFFNHY-SSDOTTSWSA-N 1 2 244.191 0.127 10 0 in-vitro BCAELO CCc1nnc(C[N@H+](C)CCCCO)n1C ZINC000349948413 355534461 /nfs/dbraw/zinc/53/44/61/355534461.db2.gz VMVASWHYQPNPTI-UHFFFAOYSA-N 1 2 226.324 0.582 10 0 BCAELO CCc1nnc(C[N@@H+](C)CCCCO)n1C ZINC000349948413 355534464 /nfs/dbraw/zinc/53/44/64/355534464.db2.gz VMVASWHYQPNPTI-UHFFFAOYSA-N 1 2 226.324 0.582 10 0 BCAELO NC(=[NH2+])c1nccnc1OCC1CCOCC1 ZINC000054380997 181197588 /nfs/dbraw/zinc/19/75/88/181197588.db2.gz CUSWAXWUQPUBDJ-UHFFFAOYSA-N 1 2 236.275 0.566 10 0 BCAELO NC(=O)CC1CC[NH+](CC(=O)c2ccc[nH]2)CC1 ZINC000042253869 181219475 /nfs/dbraw/zinc/21/94/75/181219475.db2.gz QXGMKWZNDDSLRW-UHFFFAOYSA-N 1 2 249.314 0.785 10 0 BCAELO NC(=O)CNc1ccc2cc(N)ccc2[nH+]1 ZINC000035343273 181236628 /nfs/dbraw/zinc/23/66/28/181236628.db2.gz OAHDKWRUEWFBJY-UHFFFAOYSA-N 1 2 216.244 0.714 10 0 BCAELO CCn1c(C)nnc1C[N@H+]1C[C@H](O)[C@@H](C)C1 ZINC000351821230 356090918 /nfs/dbraw/zinc/09/09/18/356090918.db2.gz GZJUISBJTYLJTJ-WPRPVWTQSA-N 1 2 224.308 0.419 10 0 BCAELO CCn1c(C)nnc1C[N@@H+]1C[C@H](O)[C@@H](C)C1 ZINC000351821230 356090922 /nfs/dbraw/zinc/09/09/22/356090922.db2.gz GZJUISBJTYLJTJ-WPRPVWTQSA-N 1 2 224.308 0.419 10 0 BCAELO NC(=O)[C@@H]1COCC[N@@H+]1CCc1ccccc1 ZINC000092229751 181272197 /nfs/dbraw/zinc/27/21/97/181272197.db2.gz YEJKLSPGFAUNGB-LBPRGKRZSA-N 1 2 234.299 0.415 10 0 BCAELO NC(=O)[C@@H]1COCC[N@H+]1CCc1ccccc1 ZINC000092229751 181272201 /nfs/dbraw/zinc/27/22/01/181272201.db2.gz YEJKLSPGFAUNGB-LBPRGKRZSA-N 1 2 234.299 0.415 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1C[C@@H](O)CC[C@@H]1C ZINC000421032728 192310031 /nfs/dbraw/zinc/31/00/31/192310031.db2.gz ZDHUPDOYHCZTMT-UWVGGRQHSA-N 1 2 239.323 0.599 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1C[C@@H](O)CC[C@@H]1C ZINC000421032728 192310032 /nfs/dbraw/zinc/31/00/32/192310032.db2.gz ZDHUPDOYHCZTMT-UWVGGRQHSA-N 1 2 239.323 0.599 10 0 BCAELO [NH3+]C[C@H](O)Cc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000675056200 538477876 /nfs/dbraw/zinc/47/78/76/538477876.db2.gz LNLQJIBVILVNFA-SSDOTTSWSA-N 1 2 235.243 0.123 10 0 BCAELO CNC(=O)[C@H]1CC[C@@H](C(=O)OC(C)(C)C)[NH2+]C1 ZINC000675056210 538477915 /nfs/dbraw/zinc/47/79/15/538477915.db2.gz LSJRTQSZVVWHLJ-IUCAKERBSA-N 1 2 242.319 0.442 10 0 BCAELO CCS(=O)(=O)Nc1nc(C[NH3+])cs1 ZINC000675073350 538505564 /nfs/dbraw/zinc/50/55/64/538505564.db2.gz NLRYICGMVXHKTP-UHFFFAOYSA-N 1 2 221.307 0.363 10 0 BCAELO CCc1cnn(C[C@H]([NH2+]C)C(=O)OC)c1 ZINC000402035687 538542787 /nfs/dbraw/zinc/54/27/87/538542787.db2.gz YZWCFRFCFOGBCQ-VIFPVBQESA-N 1 2 211.265 0.207 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@H+]1Cc1ccccn1 ZINC000189096030 357604573 /nfs/dbraw/zinc/60/45/73/357604573.db2.gz WWFXCVWXBXNWEU-SNVBAGLBSA-N 1 2 219.288 0.792 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@@H+]1Cc1ccccn1 ZINC000189096030 357604576 /nfs/dbraw/zinc/60/45/76/357604576.db2.gz WWFXCVWXBXNWEU-SNVBAGLBSA-N 1 2 219.288 0.792 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1CC[C@@H](O)C[C@H]1C ZINC000639942304 357962050 /nfs/dbraw/zinc/96/20/50/357962050.db2.gz YMVOEJFERFSSGW-NXEZZACHSA-N 1 2 239.323 0.599 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1CC[C@@H](O)C[C@H]1C ZINC000639942304 357962053 /nfs/dbraw/zinc/96/20/53/357962053.db2.gz YMVOEJFERFSSGW-NXEZZACHSA-N 1 2 239.323 0.599 10 0 BCAELO Cn1cc([NH2+]Nc2ccccc2)c(=O)n(C)c1=O ZINC000584656855 358308336 /nfs/dbraw/zinc/30/83/36/358308336.db2.gz LJUWJHGRBOFAEC-UHFFFAOYSA-N 1 2 246.270 0.523 10 0 BCAELO CCC1=C(C)C=C(C(N)=O)[C@@H](OCC(C)=O)[NH2+]1 ZINC000584632947 358316233 /nfs/dbraw/zinc/31/62/33/358316233.db2.gz SHXODQDYHPCTOZ-GFCCVEGCSA-N 1 2 238.287 0.617 10 0 BCAELO CCCCOC[C@H](O)C[NH2+]Cc1nc(C)no1 ZINC000227889556 358365085 /nfs/dbraw/zinc/36/50/85/358365085.db2.gz PFBUNABWXWUCBX-SNVBAGLBSA-N 1 2 243.307 0.645 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccncc2)C1 ZINC000074773334 359128607 /nfs/dbraw/zinc/12/86/07/359128607.db2.gz FVMGOAIFFXMVSO-NSHDSACASA-N 1 2 235.287 0.142 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)c2ccncc2)C1 ZINC000074773334 359128611 /nfs/dbraw/zinc/12/86/11/359128611.db2.gz FVMGOAIFFXMVSO-NSHDSACASA-N 1 2 235.287 0.142 10 0 BCAELO O=C(c1ccccn1)N1CCn2cc[nH+]c2C1 ZINC000074885508 359133699 /nfs/dbraw/zinc/13/36/99/359133699.db2.gz RSPMXVAVQKPELM-UHFFFAOYSA-N 1 2 228.255 0.934 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC000248327856 359262440 /nfs/dbraw/zinc/26/24/40/359262440.db2.gz CQPSHQFKDMLBTL-WYUUTHIRSA-N 1 2 238.331 0.479 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC000248327856 359262444 /nfs/dbraw/zinc/26/24/44/359262444.db2.gz CQPSHQFKDMLBTL-WYUUTHIRSA-N 1 2 238.331 0.479 10 0 BCAELO OC[C@H]1C[C@H](O)C[N@@H+]1C/C(Cl)=C/Cl ZINC000274128167 359511528 /nfs/dbraw/zinc/51/15/28/359511528.db2.gz DMTCZCZZPQIPKR-BEPMKGFJSA-N 1 2 226.103 0.733 10 0 BCAELO OC[C@H]1C[C@H](O)C[N@H+]1C/C(Cl)=C/Cl ZINC000274128167 359511533 /nfs/dbraw/zinc/51/15/33/359511533.db2.gz DMTCZCZZPQIPKR-BEPMKGFJSA-N 1 2 226.103 0.733 10 0 BCAELO C[C@H]1[C@]2(CCS1(=O)=O)[NH2+]CCCS2 ZINC000306266946 359489108 /nfs/dbraw/zinc/48/91/08/359489108.db2.gz HQYGGMZLLMAELH-JGVFFNPUSA-N 1 2 221.347 0.616 10 0 BCAELO C[C@@H]1[C@]2(CCS1(=O)=O)[NH2+]CCCS2 ZINC000306266945 359489193 /nfs/dbraw/zinc/48/91/93/359489193.db2.gz HQYGGMZLLMAELH-HTQZYQBOSA-N 1 2 221.347 0.616 10 0 BCAELO C[C@H]1[C@@H](C2CCC2)[NH2+]CCS1(=O)=O ZINC000306415387 359828753 /nfs/dbraw/zinc/82/87/53/359828753.db2.gz VIKRDALPFGMEKU-CBAPKCEASA-N 1 2 203.307 0.562 10 0 BCAELO C[C@H]1[C@H](C2CCC2)[NH2+]CCS1(=O)=O ZINC000306415389 359828920 /nfs/dbraw/zinc/82/89/20/359828920.db2.gz VIKRDALPFGMEKU-IONNQARKSA-N 1 2 203.307 0.562 10 0 BCAELO [NH3+]CC(F)(F)c1nn2cnnc2s1 ZINC000306435015 359941659 /nfs/dbraw/zinc/94/16/59/359941659.db2.gz AUPOPFKHTGRRLL-UHFFFAOYSA-N 1 2 205.193 0.236 10 0 BCAELO COC(=O)[C@@H](C1CC1)N1CCn2cc[nH+]c2C1 ZINC000088796502 359979730 /nfs/dbraw/zinc/97/97/30/359979730.db2.gz PUECGCAONVUKGF-LLVKDONJSA-N 1 2 235.287 0.650 10 0 BCAELO CC(C)(C)OC(=O)[C@@H]([NH3+])[C@H]1CCCO1 ZINC000536956796 360007587 /nfs/dbraw/zinc/00/75/87/360007587.db2.gz AHZLPPCHKHBWSJ-SFYZADRCSA-N 1 2 201.266 0.834 10 0 BCAELO 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343396476 /nfs/dbraw/zinc/39/64/76/343396476.db2.gz TUQGOKCLVHTFGY-MNOVXSKESA-N 1 2 244.335 0.200 10 0 BCAELO CC[N@@H+]1CCO[C@@H](CNCc2cc(C)no2)C1 ZINC000078641861 488216571 /nfs/dbraw/zinc/21/65/71/488216571.db2.gz MLNNOIGWZMOQSV-LBPRGKRZSA-N 1 2 239.319 0.793 10 0 BCAELO CC[N@H+]1CCO[C@@H](CNCc2cc(C)no2)C1 ZINC000078641861 488216573 /nfs/dbraw/zinc/21/65/73/488216573.db2.gz MLNNOIGWZMOQSV-LBPRGKRZSA-N 1 2 239.319 0.793 10 0 BCAELO Cc1nnc(NC[C@H]2C[N@H+](C)CCO2)s1 ZINC000083119570 343473502 /nfs/dbraw/zinc/47/35/02/343473502.db2.gz SDEWCXIVILMYNY-QMMMGPOBSA-N 1 2 228.321 0.589 10 0 BCAELO Cc1nnc(NC[C@H]2C[N@@H+](C)CCO2)s1 ZINC000083119570 343473505 /nfs/dbraw/zinc/47/35/05/343473505.db2.gz SDEWCXIVILMYNY-QMMMGPOBSA-N 1 2 228.321 0.589 10 0 BCAELO Cc1nnc(NC[C@@H]2C[N@H+](C)CCO2)s1 ZINC000083119569 343473625 /nfs/dbraw/zinc/47/36/25/343473625.db2.gz SDEWCXIVILMYNY-MRVPVSSYSA-N 1 2 228.321 0.589 10 0 BCAELO Cc1nnc(NC[C@@H]2C[N@@H+](C)CCO2)s1 ZINC000083119569 343473626 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/nfs/dbraw/zinc/95/53/68/346955368.db2.gz ABAZPLWOKWFLPU-UHFFFAOYSA-N 1 2 231.350 0.373 10 0 BCAELO C([NH2+]N1CCOCC1)[C@H]1CCCCO1 ZINC000215110974 349858054 /nfs/dbraw/zinc/85/80/54/349858054.db2.gz MIVNJCIVQJHHKO-SNVBAGLBSA-N 1 2 200.282 0.392 10 0 BCAELO CCNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000126493056 343926390 /nfs/dbraw/zinc/92/63/90/343926390.db2.gz DWTZUHSJZRMXFI-SNVBAGLBSA-N 1 2 227.308 0.122 10 0 BCAELO c1nnc2n1CC[NH2+][C@@H]2c1ccccc1 ZINC000083254186 187284131 /nfs/dbraw/zinc/28/41/31/187284131.db2.gz MIGFZBQTEZYTMF-SNVBAGLBSA-N 1 2 200.245 0.971 10 0 BCAELO COC(=O)c1cnc(-n2cc[nH+]c2)cn1 ZINC000234626997 344157428 /nfs/dbraw/zinc/15/74/28/344157428.db2.gz FEPMXTKLFUEXMV-UHFFFAOYSA-N 1 2 204.189 0.449 10 0 BCAELO OC[C@H]1CN(c2cc[nH+]cc2F)CCO1 ZINC000641421273 362406240 /nfs/dbraw/zinc/40/62/40/362406240.db2.gz MULRSFZRLNCYDU-MRVPVSSYSA-N 1 2 212.224 0.418 10 0 BCAELO [NH3+][C@@H]1CCCC[C@@H]1NC(=O)C(F)(F)F ZINC000062810249 347082216 /nfs/dbraw/zinc/08/22/16/347082216.db2.gz VYRJWQVTRKFSII-RITPCOANSA-N 1 2 210.199 0.935 10 0 BCAELO Cc1cc(N)nn1CC[NH+]1CCOCC1 ZINC000300946462 537871507 /nfs/dbraw/zinc/87/15/07/537871507.db2.gz YTHIGGDGBZWAKS-UHFFFAOYSA-N 1 2 210.281 0.106 10 0 BCAELO COc1nc(Cl)nc(-n2cc[nH+]c2)n1 ZINC000061515204 344955299 /nfs/dbraw/zinc/95/52/99/344955299.db2.gz AHRJOGMRUFENMO-UHFFFAOYSA-N 1 2 211.612 0.719 10 0 BCAELO CCOC(=O)[C@H](Cn1nccc1C)[NH2+]C ZINC000070686887 537879486 /nfs/dbraw/zinc/87/94/86/537879486.db2.gz HBGAEOFHOMRBRO-VIFPVBQESA-N 1 2 211.265 0.343 10 0 BCAELO COC(=O)[C@H]([NH3+])Cc1cc(OC)ccc1O ZINC000044326864 345022655 /nfs/dbraw/zinc/02/26/55/345022655.db2.gz IUZMOAMXFOYOJH-SECBINFHSA-N 1 2 225.244 0.444 10 0 BCAELO COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1O ZINC000044327116 345022716 /nfs/dbraw/zinc/02/27/16/345022716.db2.gz IELIWBIMYZWJDO-QMMMGPOBSA-N 1 2 211.217 0.141 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNCc2nccs2)C1 ZINC000082432905 345060430 /nfs/dbraw/zinc/06/04/30/345060430.db2.gz MPRBGZGBGNZOAP-VIFPVBQESA-N 1 2 227.333 0.563 10 0 BCAELO C[N@H+]1CCO[C@@H](CNCc2nccs2)C1 ZINC000082432905 345060433 /nfs/dbraw/zinc/06/04/33/345060433.db2.gz MPRBGZGBGNZOAP-VIFPVBQESA-N 1 2 227.333 0.563 10 0 BCAELO CCc1nnc(C[N@H+](C)C(C)(C)CO)n1C ZINC000605574859 345968965 /nfs/dbraw/zinc/96/89/65/345968965.db2.gz QTJUPVCWQMHADS-UHFFFAOYSA-N 1 2 226.324 0.580 10 0 BCAELO CCc1nnc(C[N@@H+](C)C(C)(C)CO)n1C ZINC000605574859 345968968 /nfs/dbraw/zinc/96/89/68/345968968.db2.gz QTJUPVCWQMHADS-UHFFFAOYSA-N 1 2 226.324 0.580 10 0 BCAELO CC(C)n1nnnc1C[N@H+](C)C(C)(C)CO ZINC000605574886 345969067 /nfs/dbraw/zinc/96/90/67/345969067.db2.gz TUXUTGTYQOOGNZ-UHFFFAOYSA-N 1 2 227.312 0.457 10 0 BCAELO CC(C)n1nnnc1C[N@@H+](C)C(C)(C)CO ZINC000605574886 345969068 /nfs/dbraw/zinc/96/90/68/345969068.db2.gz TUXUTGTYQOOGNZ-UHFFFAOYSA-N 1 2 227.312 0.457 10 0 BCAELO [NH3+]CC[N@@H+]1CC[C@@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095077582 346020944 /nfs/dbraw/zinc/02/09/44/346020944.db2.gz KVCXYGBPGIJEME-MWLCHTKSSA-N 1 2 212.293 0.522 10 0 BCAELO [NH3+]CC[N@H+]1CC[C@@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095077582 346020948 /nfs/dbraw/zinc/02/09/48/346020948.db2.gz KVCXYGBPGIJEME-MWLCHTKSSA-N 1 2 212.293 0.522 10 0 BCAELO Cn1nnc(Br)c1[C@@H]([NH3+])C(F)F ZINC000236106922 346196154 /nfs/dbraw/zinc/19/61/54/346196154.db2.gz SZHLBRKAXWITJU-UWTATZPHSA-N 1 2 241.039 0.843 10 0 BCAELO C[C@@H](C(N)=S)[N@@H+]1CCn2ccnc2C1 ZINC000062252123 346228136 /nfs/dbraw/zinc/22/81/36/346228136.db2.gz FAGJVOKCHCUQQH-ZETCQYMHSA-N 1 2 210.306 0.373 10 0 BCAELO C[C@@H](C(N)=S)[N@H+]1CCn2ccnc2C1 ZINC000062252123 346228137 /nfs/dbraw/zinc/22/81/37/346228137.db2.gz FAGJVOKCHCUQQH-ZETCQYMHSA-N 1 2 210.306 0.373 10 0 BCAELO COC(=O)C(=O)[C@H]([NH3+])c1ccc(C)cc1 ZINC000669376726 537962970 /nfs/dbraw/zinc/96/29/70/537962970.db2.gz LGZNQOPHMITRQX-SECBINFHSA-N 1 2 207.229 0.737 10 0 BCAELO Cc1nc(C[N@@H+]2CC[C@H](CCO)C2)no1 ZINC000161597150 346340699 /nfs/dbraw/zinc/34/06/99/346340699.db2.gz JVIAENOWYQAPBS-SECBINFHSA-N 1 2 211.265 0.582 10 0 BCAELO Cc1nc(C[N@H+]2CC[C@H](CCO)C2)no1 ZINC000161597150 346340702 /nfs/dbraw/zinc/34/07/02/346340702.db2.gz JVIAENOWYQAPBS-SECBINFHSA-N 1 2 211.265 0.582 10 0 BCAELO CCCCOC[C@@H](O)C[NH+]1CCS(=O)CC1 ZINC000193248794 347393697 /nfs/dbraw/zinc/39/36/97/347393697.db2.gz XWEKDVXAIDHPAV-NSHDSACASA-N 1 2 249.376 0.228 10 0 BCAELO CNC(=O)[C@@H](C)[N@@H+]1CCCC[C@H]1C(C)=O ZINC000251042801 362835316 /nfs/dbraw/zinc/83/53/16/362835316.db2.gz PFPHKFQERNYNFV-SCZZXKLOSA-N 1 2 212.293 0.564 10 0 BCAELO CNC(=O)[C@@H](C)[N@H+]1CCCC[C@H]1C(C)=O ZINC000251042801 362835318 /nfs/dbraw/zinc/83/53/18/362835318.db2.gz PFPHKFQERNYNFV-SCZZXKLOSA-N 1 2 212.293 0.564 10 0 BCAELO Nc1ccc2cc([C@H](O)CO)c[nH+]c2c1 ZINC000149784878 347518328 /nfs/dbraw/zinc/51/83/28/347518328.db2.gz YKPSJGMOPLDVMY-LLVKDONJSA-N 1 2 204.229 0.843 10 0 BCAELO C[C@@H](C(=O)NC(C)(C)C)n1c[nH+]c(N)c1 ZINC000725247670 538013925 /nfs/dbraw/zinc/01/39/25/538013925.db2.gz UERBQSSPDOOESO-ZETCQYMHSA-N 1 2 210.281 0.941 10 0 BCAELO CC[C@H](C)NC(=O)[C@@H](C)n1c[nH+]c(N)c1 ZINC000725247546 538012647 /nfs/dbraw/zinc/01/26/47/538012647.db2.gz PVGZYNPBRJLFOZ-JGVFFNPUSA-N 1 2 210.281 0.941 10 0 BCAELO C[C@H](C(=O)NC(C)(C)C)n1c[nH+]c(N)c1 ZINC000725247669 538012790 /nfs/dbraw/zinc/01/27/90/538012790.db2.gz UERBQSSPDOOESO-SSDOTTSWSA-N 1 2 210.281 0.941 10 0 BCAELO COc1cc[nH+]cc1Cn1ncc(N)n1 ZINC000725250198 538024867 /nfs/dbraw/zinc/02/48/67/538024867.db2.gz AWQGGTQYQYUMFW-UHFFFAOYSA-N 1 2 205.221 0.312 10 0 BCAELO Cc1[nH]c2cc(C[C@@H]([NH3+])C(=O)[O-])ccc2[nH+]1 ZINC000082287603 180080490 /nfs/dbraw/zinc/08/04/90/180080490.db2.gz UQPFCVPREPFMNJ-MRVPVSSYSA-N 1 2 219.244 0.826 10 0 BCAELO Cc1[nH]c2ccc(C[C@@H]([NH3+])C(=O)[O-])cc2[nH+]1 ZINC000082287603 180080493 /nfs/dbraw/zinc/08/04/93/180080493.db2.gz UQPFCVPREPFMNJ-MRVPVSSYSA-N 1 2 219.244 0.826 10 0 BCAELO CCC(C)(C)NC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000725261201 538085574 /nfs/dbraw/zinc/08/55/74/538085574.db2.gz ULGNIGYVNMRLNX-UHFFFAOYSA-N 1 2 247.364 0.956 10 0 BCAELO CC(C)[N@@H+]1CCO[C@@H](c2nn[nH]n2)CC1 ZINC000616592522 350464813 /nfs/dbraw/zinc/46/48/13/350464813.db2.gz BIKVSWRHHBGNAS-MRVPVSSYSA-N 1 2 211.269 0.372 10 0 BCAELO NC(=O)N1CC[C@H](c2ccc[nH+]c2N)C1 ZINC000616610891 350806779 /nfs/dbraw/zinc/80/67/79/350806779.db2.gz GVGFSOZQXYTQDN-ZETCQYMHSA-N 1 2 206.249 0.532 10 0 BCAELO NC(=O)N1CC[C@@H](c2cccc(N)[nH+]2)C1 ZINC000616611175 350810116 /nfs/dbraw/zinc/81/01/16/350810116.db2.gz AZDYCSFAWQEEEH-SSDOTTSWSA-N 1 2 206.249 0.532 10 0 BCAELO C[NH2+][C@H](c1nnc[nH]1)c1cc(C)ns1 ZINC000306682158 350838012 /nfs/dbraw/zinc/83/80/12/350838012.db2.gz QIVCQPDNUCBDBU-ZETCQYMHSA-N 1 2 209.278 0.878 10 0 BCAELO COC(=O)[C@@H](C)[N@@H+]1CCSC[C@H]1C ZINC000251833380 350904775 /nfs/dbraw/zinc/90/47/75/350904775.db2.gz PTMMMTZVEXSXMJ-HTQZYQBOSA-N 1 2 203.307 0.985 10 0 BCAELO COC(=O)[C@@H](C)[N@H+]1CCSC[C@H]1C ZINC000251833380 350904779 /nfs/dbraw/zinc/90/47/79/350904779.db2.gz PTMMMTZVEXSXMJ-HTQZYQBOSA-N 1 2 203.307 0.985 10 0 BCAELO CC[C@@H]1CS(=O)(=O)[C@@H]2CCC[C@H]2[NH2+]1 ZINC000251929540 350906619 /nfs/dbraw/zinc/90/66/19/350906619.db2.gz ZCXZGPLEOACROX-IWSPIJDZSA-N 1 2 203.307 0.704 10 0 BCAELO O=C1C[NH2+][C@@]2(CCC[C@H](C(F)F)C2)N1 ZINC000306736274 350907294 /nfs/dbraw/zinc/90/72/94/350907294.db2.gz XHIYZFHHVOJYOY-RCOVLWMOSA-N 1 2 204.220 0.857 10 0 BCAELO C[C@@H]1C[NH2+][C@H]2CCC[C@H]2S(=O)(=O)C1 ZINC000251935265 362990441 /nfs/dbraw/zinc/99/04/41/362990441.db2.gz ZCVKPKLHRBENDO-HRDYMLBCSA-N 1 2 203.307 0.562 10 0 BCAELO COC(=O)N1CC[NH2+][C@H](c2ccccn2)C1 ZINC000616631767 351108453 /nfs/dbraw/zinc/10/84/53/351108453.db2.gz GMFAJVFTNJDZGB-JTQLQIEISA-N 1 2 221.260 0.794 10 0 BCAELO CC(C)N1CC[NH2+][C@@H](c2ccncn2)C1 ZINC000616632474 351112196 /nfs/dbraw/zinc/11/21/96/351112196.db2.gz ROGMDTVAZBSPKL-LLVKDONJSA-N 1 2 206.293 0.831 10 0 BCAELO CCOC(=O)N1CCN[C@H](c2[nH]cc[nH+]2)C1 ZINC000616632605 351112251 /nfs/dbraw/zinc/11/22/51/351112251.db2.gz NKJJGFKBPNHGSY-QMMMGPOBSA-N 1 2 224.264 0.513 10 0 BCAELO CCOC(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000616633134 351114712 /nfs/dbraw/zinc/11/47/12/351114712.db2.gz KTSAFMUQUGJBHG-SECBINFHSA-N 1 2 224.264 0.513 10 0 BCAELO COC(=O)N1CC[NH2+][C@@H](c2cccnn2)C1 ZINC000616633514 351115174 /nfs/dbraw/zinc/11/51/74/351115174.db2.gz ZHKBOBYHDCMWFU-SECBINFHSA-N 1 2 222.248 0.189 10 0 BCAELO c1ccc(C[N@@H+]2CCN[C@@H](c3nn[nH]n3)C2)cc1 ZINC000616633374 351115467 /nfs/dbraw/zinc/11/54/67/351115467.db2.gz SHYYTAPMIKOYFH-LLVKDONJSA-N 1 2 244.302 0.346 10 0 BCAELO c1ccc(C[N@H+]2CCN[C@@H](c3nn[nH]n3)C2)cc1 ZINC000616633374 351115469 /nfs/dbraw/zinc/11/54/69/351115469.db2.gz SHYYTAPMIKOYFH-LLVKDONJSA-N 1 2 244.302 0.346 10 0 BCAELO OCC[N@@H+]1CCN[C@H](c2ccccc2F)C1 ZINC000616634369 351117222 /nfs/dbraw/zinc/11/72/22/351117222.db2.gz QPBUHDZYEUKPOI-LBPRGKRZSA-N 1 2 224.279 0.764 10 0 BCAELO OCC[N@H+]1CCN[C@H](c2ccccc2F)C1 ZINC000616634369 351117223 /nfs/dbraw/zinc/11/72/23/351117223.db2.gz QPBUHDZYEUKPOI-LBPRGKRZSA-N 1 2 224.279 0.764 10 0 BCAELO NC(=O)N1CC[NH2+][C@H](c2ccccc2F)C1 ZINC000616635054 351118667 /nfs/dbraw/zinc/11/86/67/351118667.db2.gz KARUWFSRCHQUKB-JTQLQIEISA-N 1 2 223.251 0.851 10 0 BCAELO CNc1ccccc1[C@@H]1CN(C(N)=O)CC[NH2+]1 ZINC000616635335 351119344 /nfs/dbraw/zinc/11/93/44/351119344.db2.gz PZZYNMDEGALTQM-NSHDSACASA-N 1 2 234.303 0.753 10 0 BCAELO C[N@@H+]1CCOC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616641180 351147673 /nfs/dbraw/zinc/14/76/73/351147673.db2.gz DADOBHMAHSLHDE-NSHDSACASA-N 1 2 220.272 0.789 10 0 BCAELO C[N@H+]1CCOC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616641180 351147674 /nfs/dbraw/zinc/14/76/74/351147674.db2.gz DADOBHMAHSLHDE-NSHDSACASA-N 1 2 220.272 0.789 10 0 BCAELO C[N@@H+]1CCOC[C@H]1c1cccc(C(N)=O)c1 ZINC000616641626 351149167 /nfs/dbraw/zinc/14/91/67/351149167.db2.gz LPQHFKWGJSMRBG-NSHDSACASA-N 1 2 220.272 0.789 10 0 BCAELO C[N@H+]1CCOC[C@H]1c1cccc(C(N)=O)c1 ZINC000616641626 351149169 /nfs/dbraw/zinc/14/91/69/351149169.db2.gz LPQHFKWGJSMRBG-NSHDSACASA-N 1 2 220.272 0.789 10 0 BCAELO OCC[N@@H+]1CCO[C@@H](c2ccc(CO)cc2)C1 ZINC000616645149 351166622 /nfs/dbraw/zinc/16/66/22/351166622.db2.gz NPXDOKGPUGSTRE-CYBMUJFWSA-N 1 2 237.299 0.545 10 0 BCAELO OCC[N@H+]1CCO[C@@H](c2ccc(CO)cc2)C1 ZINC000616645149 351166626 /nfs/dbraw/zinc/16/66/26/351166626.db2.gz NPXDOKGPUGSTRE-CYBMUJFWSA-N 1 2 237.299 0.545 10 0 BCAELO CC(C)[N@@H+]1CCCOC[C@H]1c1c[nH]nn1 ZINC000616645216 351166936 /nfs/dbraw/zinc/16/69/36/351166936.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@H+]1CCCOC[C@H]1c1c[nH]nn1 ZINC000616645216 351166937 /nfs/dbraw/zinc/16/69/37/351166937.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@@H+]1CCCOC[C@H]1c1cnn[nH]1 ZINC000616645216 351166940 /nfs/dbraw/zinc/16/69/40/351166940.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@H+]1CCCOC[C@H]1c1cnn[nH]1 ZINC000616645216 351166943 /nfs/dbraw/zinc/16/69/43/351166943.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@@H+]1CCCOC[C@H]1c1cn[nH]n1 ZINC000616645216 351166945 /nfs/dbraw/zinc/16/69/45/351166945.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 1 2 210.281 0.977 10 0 BCAELO CC(C)[N@H+]1CCCOC[C@H]1c1cn[nH]n1 ZINC000616645216 351166949 /nfs/dbraw/zinc/16/69/49/351166949.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 1 2 210.281 0.977 10 0 BCAELO OCC[N@@H+]1CCCOC[C@H]1c1c[nH]cn1 ZINC000616645577 351168573 /nfs/dbraw/zinc/16/85/73/351168573.db2.gz PAVVIUZFWXCCLU-JTQLQIEISA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@H+]1CCCOC[C@H]1c1c[nH]cn1 ZINC000616645577 351168575 /nfs/dbraw/zinc/16/85/75/351168575.db2.gz PAVVIUZFWXCCLU-JTQLQIEISA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@@H+]1CCCOC[C@H]1c1cnc[nH]1 ZINC000616645577 351168576 /nfs/dbraw/zinc/16/85/76/351168576.db2.gz PAVVIUZFWXCCLU-JTQLQIEISA-N 1 2 211.265 0.165 10 0 BCAELO OCC[N@H+]1CCCOC[C@H]1c1cnc[nH]1 ZINC000616645577 351168579 /nfs/dbraw/zinc/16/85/79/351168579.db2.gz PAVVIUZFWXCCLU-JTQLQIEISA-N 1 2 211.265 0.165 10 0 BCAELO NC(=O)N1CCO[C@@H](Nc2cccc[nH+]2)C1 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351177943 /nfs/dbraw/zinc/17/79/43/351177943.db2.gz RRKWSNISPFZCSY-LLVKDONJSA-N 1 2 235.287 0.974 10 0 BCAELO COC(=O)N1CCCO[C@H](c2[nH]cc[nH+]2)C1 ZINC000616652749 351185913 /nfs/dbraw/zinc/18/59/13/351185913.db2.gz WBIIWLCVKUPTKX-QMMMGPOBSA-N 1 2 225.248 0.940 10 0 BCAELO CC[N@@H+]1CCCO[C@@H](S(C)(=O)=O)C1 ZINC000616652650 351186105 /nfs/dbraw/zinc/18/61/05/351186105.db2.gz IFJARMIAJIPMIO-QMMMGPOBSA-N 1 2 207.295 0.099 10 0 BCAELO CC[N@H+]1CCCO[C@@H](S(C)(=O)=O)C1 ZINC000616652650 351186107 /nfs/dbraw/zinc/18/61/07/351186107.db2.gz IFJARMIAJIPMIO-QMMMGPOBSA-N 1 2 207.295 0.099 10 0 BCAELO CC(C)[N@@H+]1CCCO[C@@H](c2nn[nH]n2)C1 ZINC000616652723 351186196 /nfs/dbraw/zinc/18/61/96/351186196.db2.gz JFUDQFBDTCDUFE-MRVPVSSYSA-N 1 2 211.269 0.372 10 0 BCAELO CC(C)[N@H+]1CCCO[C@@H](c2nn[nH]n2)C1 ZINC000616652723 351186199 /nfs/dbraw/zinc/18/61/99/351186199.db2.gz JFUDQFBDTCDUFE-MRVPVSSYSA-N 1 2 211.269 0.372 10 0 BCAELO Nc1cccc([C@H]2COCCN2CCO)[nH+]1 ZINC000616637983 351137528 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C[C@@H](C(=O)[O-])[NH+]1CCC[N@H+]2CCC[C@@H]2C1 ZINC000062941119 385646267 /nfs/dbraw/zinc/64/62/67/385646267.db2.gz ZSNWJXKCCZDUDM-VHSXEESVSA-N 1 2 212.293 0.630 10 0 BCAELO Cc1cnn(CCNc2nc(C)[nH+]c(N)n2)c1 ZINC000310143988 386143795 /nfs/dbraw/zinc/14/37/95/386143795.db2.gz FAQCDMQPCKIQFQ-UHFFFAOYSA-N 1 2 233.279 0.379 10 0 BCAELO Cc1cnn(CCNc2nc(N)nc(C)[nH+]2)c1 ZINC000310143988 386143800 /nfs/dbraw/zinc/14/38/00/386143800.db2.gz FAQCDMQPCKIQFQ-UHFFFAOYSA-N 1 2 233.279 0.379 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1C[C@H](O)C[C@@H]1C ZINC000336670219 386315518 /nfs/dbraw/zinc/31/55/18/386315518.db2.gz IPLXNCHHLPRDSE-DTWKUNHWSA-N 1 2 225.296 0.209 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1C[C@H](O)C[C@@H]1C ZINC000336670219 386315520 /nfs/dbraw/zinc/31/55/20/386315520.db2.gz IPLXNCHHLPRDSE-DTWKUNHWSA-N 1 2 225.296 0.209 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1CC[C@H](CCO)C1 ZINC000336682165 386342950 /nfs/dbraw/zinc/34/29/50/386342950.db2.gz CWXCUDXTOQHZGF-SNVBAGLBSA-N 1 2 239.323 0.458 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1CC[C@H](CCO)C1 ZINC000336682165 386342954 /nfs/dbraw/zinc/34/29/54/386342954.db2.gz CWXCUDXTOQHZGF-SNVBAGLBSA-N 1 2 239.323 0.458 10 0 BCAELO C[N@@H+](Cc1nnc[nH]1)C[C@@H]1CCC[C@@H](O)C1 ZINC000647972018 386515972 /nfs/dbraw/zinc/51/59/72/386515972.db2.gz GJNYFFFGJGVOHP-NXEZZACHSA-N 1 2 224.308 0.788 10 0 BCAELO C[N@H+](Cc1nnc[nH]1)C[C@@H]1CCC[C@@H](O)C1 ZINC000647972018 386515978 /nfs/dbraw/zinc/51/59/78/386515978.db2.gz GJNYFFFGJGVOHP-NXEZZACHSA-N 1 2 224.308 0.788 10 0 BCAELO C[C@H](O)CCC[N@@H+]1CCn2ccnc2C1 ZINC000062256028 386577475 /nfs/dbraw/zinc/57/74/75/386577475.db2.gz VNTSGNNOBIFESA-JTQLQIEISA-N 1 2 209.293 0.860 10 0 BCAELO C[C@H](O)CCC[N@H+]1CCn2ccnc2C1 ZINC000062256028 386577479 /nfs/dbraw/zinc/57/74/79/386577479.db2.gz VNTSGNNOBIFESA-JTQLQIEISA-N 1 2 209.293 0.860 10 0 BCAELO C[C@H](O)CCCN1CCn2cc[nH+]c2C1 ZINC000062256028 386577481 /nfs/dbraw/zinc/57/74/81/386577481.db2.gz VNTSGNNOBIFESA-JTQLQIEISA-N 1 2 209.293 0.860 10 0 BCAELO O=C1NCC[NH2+][C@H]1Cc1ccccc1Cl ZINC000015015332 386637189 /nfs/dbraw/zinc/63/71/89/386637189.db2.gz IOQVMQPLKZKPTN-JTQLQIEISA-N 1 2 224.691 0.971 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])[C@H](O)c1cccc(OC)n1 ZINC000233697412 387157630 /nfs/dbraw/zinc/15/76/30/387157630.db2.gz VLTGZMWSTQZUCQ-VHSXEESVSA-N 1 2 240.259 0.014 10 0 BCAELO CC[C@H](C)n1[nH]c(=O)c2c1CNC[C@H]2[NH3+] ZINC000536955918 387169052 /nfs/dbraw/zinc/16/90/52/387169052.db2.gz VOAMCACZTVDZIA-NKWVEPMBSA-N 1 2 210.281 0.663 10 0 BCAELO C[C@@H]1CCC[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000230159449 387238393 /nfs/dbraw/zinc/23/83/93/387238393.db2.gz QTGSZDDQVWRQNP-NEPJUHHUSA-N 1 2 240.347 0.559 10 0 BCAELO C[C@@H]1CCC[C@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000230159457 387238560 /nfs/dbraw/zinc/23/85/60/387238560.db2.gz QTGSZDDQVWRQNP-VXGBXAGGSA-N 1 2 240.347 0.559 10 0 BCAELO O=C1C[NH2+]CN1CC1SCCS1 ZINC000575486264 387251905 /nfs/dbraw/zinc/25/19/05/387251905.db2.gz BOYOQELEUWXBEW-UHFFFAOYSA-N 1 2 204.320 0.182 10 0 BCAELO CCOC(=O)[C@H](CC)[NH2+][C@H]1CCC(=O)N[C@@H]1C ZINC000392888663 387297792 /nfs/dbraw/zinc/29/77/92/387297792.db2.gz YAZHWICRRLSYAW-UTLUCORTSA-N 1 2 242.319 0.585 10 0 BCAELO CC(C)CCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000104799265 387524172 /nfs/dbraw/zinc/52/41/72/387524172.db2.gz HSYDAVBUWGZMQS-NSHDSACASA-N 1 2 243.351 0.662 10 0 BCAELO CC(C)CCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000104799265 387524178 /nfs/dbraw/zinc/52/41/78/387524178.db2.gz HSYDAVBUWGZMQS-NSHDSACASA-N 1 2 243.351 0.662 10 0 BCAELO CC[C@@H]1[NH2+][C@@H](C)N(C2CSC2)C1=O ZINC000575550099 387642486 /nfs/dbraw/zinc/64/24/86/387642486.db2.gz OJVJRMBXVBGOQX-SVRRBLITSA-N 1 2 200.307 0.658 10 0 BCAELO COC(=O)[C@@H]1CCCC[N@@H+]1C[C@H]1COCCO1 ZINC000430998959 387668074 /nfs/dbraw/zinc/66/80/74/387668074.db2.gz AFYVTQGAXTYPEJ-QWRGUYRKSA-N 1 2 243.303 0.429 10 0 BCAELO COC(=O)[C@@H]1CCCC[N@H+]1C[C@H]1COCCO1 ZINC000430998959 387668077 /nfs/dbraw/zinc/66/80/77/387668077.db2.gz AFYVTQGAXTYPEJ-QWRGUYRKSA-N 1 2 243.303 0.429 10 0 BCAELO Cc1cc(C(=O)NC[C@@H]2C[N@H+](C)CCO2)no1 ZINC000194620818 387887051 /nfs/dbraw/zinc/88/70/51/387887051.db2.gz RNSZVWIGGNBDNS-SECBINFHSA-N 1 2 239.275 0.043 10 0 BCAELO Cc1cc(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)no1 ZINC000194620818 387887054 /nfs/dbraw/zinc/88/70/54/387887054.db2.gz RNSZVWIGGNBDNS-SECBINFHSA-N 1 2 239.275 0.043 10 0 BCAELO CC(C)CCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000194625645 387887600 /nfs/dbraw/zinc/88/76/00/387887600.db2.gz FRPDUYUDMXYFJR-NSHDSACASA-N 1 2 228.336 0.869 10 0 BCAELO CC(C)CCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000194625645 387887605 /nfs/dbraw/zinc/88/76/05/387887605.db2.gz FRPDUYUDMXYFJR-NSHDSACASA-N 1 2 228.336 0.869 10 0 BCAELO CC[C@H](C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000194618981 387888884 /nfs/dbraw/zinc/88/88/84/387888884.db2.gz AQJLVRRNPPETKA-UWVGGRQHSA-N 1 2 214.309 0.479 10 0 BCAELO CC[C@H](C)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000194618981 387888889 /nfs/dbraw/zinc/88/88/89/387888889.db2.gz AQJLVRRNPPETKA-UWVGGRQHSA-N 1 2 214.309 0.479 10 0 BCAELO C[C@H](C(N)=O)[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000195506409 387919818 /nfs/dbraw/zinc/91/98/18/387919818.db2.gz JCSLEVXWNOJJLY-MRVPVSSYSA-N 1 2 222.292 0.463 10 0 BCAELO CC(C)CC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000082277341 388020348 /nfs/dbraw/zinc/02/03/48/388020348.db2.gz WAZGONDURIMSTL-GFCCVEGCSA-N 1 2 240.347 0.966 10 0 BCAELO CCc1nnc(C[N@@H+]2CCCC[C@H]2CO)n1C ZINC000195070569 388089927 /nfs/dbraw/zinc/08/99/27/388089927.db2.gz RNSQDKNJHHFEOD-JTQLQIEISA-N 1 2 238.335 0.724 10 0 BCAELO CCc1nnc(C[N@H+]2CCCC[C@H]2CO)n1C ZINC000195070569 388089929 /nfs/dbraw/zinc/08/99/29/388089929.db2.gz RNSQDKNJHHFEOD-JTQLQIEISA-N 1 2 238.335 0.724 10 0 BCAELO CCc1nnc(C[N@@H+]2CCCC[C@@H]2CO)n1C ZINC000195070551 388090230 /nfs/dbraw/zinc/09/02/30/388090230.db2.gz RNSQDKNJHHFEOD-SNVBAGLBSA-N 1 2 238.335 0.724 10 0 BCAELO CCc1nnc(C[N@H+]2CCCC[C@@H]2CO)n1C ZINC000195070551 388090234 /nfs/dbraw/zinc/09/02/34/388090234.db2.gz RNSQDKNJHHFEOD-SNVBAGLBSA-N 1 2 238.335 0.724 10 0 BCAELO O=C(NC[C@@H]1C[C@H](F)C[NH2+]1)C(F)(F)F ZINC000306635168 388255007 /nfs/dbraw/zinc/25/50/07/388255007.db2.gz YOEFQEDFGDZUFV-WHFBIAKZSA-N 1 2 214.162 0.365 10 0 BCAELO CNc1nc(NCCO)[nH+]cc1Br ZINC000130588973 388348267 /nfs/dbraw/zinc/34/82/67/388348267.db2.gz CVPYLXBGTDQVLB-UHFFFAOYSA-N 1 2 247.096 0.685 10 0 BCAELO O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000646417352 388353823 /nfs/dbraw/zinc/35/38/23/388353823.db2.gz GRDRZAHOWRXQRN-HLTSFMKQSA-N 1 2 248.273 0.403 10 0 BCAELO C[C@H](CO)Sc1nc(NN)[nH+]cc1Cl ZINC000162954594 388366983 /nfs/dbraw/zinc/36/69/83/388366983.db2.gz KKIYWCGLLNQSAD-SCSAIBSYSA-N 1 2 234.712 0.889 10 0 BCAELO C[NH+](C)[C@@]1(CC(=O)[O-])CC[N@@H+]2CCC[C@H]21 ZINC000228033509 388376451 /nfs/dbraw/zinc/37/64/51/388376451.db2.gz OQADDIQSSZTFMT-GXSJLCMTSA-N 1 2 212.293 0.630 10 0 BCAELO C[NH+](C)[C@@]1(CC(=O)[O-])CC[N@H+]2CCC[C@H]21 ZINC000228033509 388376454 /nfs/dbraw/zinc/37/64/54/388376454.db2.gz OQADDIQSSZTFMT-GXSJLCMTSA-N 1 2 212.293 0.630 10 0 BCAELO C[NH+](C)[C@]1(CC(=O)[O-])CC[N@@H+]2CCC[C@H]21 ZINC000228033522 388376608 /nfs/dbraw/zinc/37/66/08/388376608.db2.gz OQADDIQSSZTFMT-ONGXEEELSA-N 1 2 212.293 0.630 10 0 BCAELO C[NH+](C)[C@]1(CC(=O)[O-])CC[N@H+]2CCC[C@H]21 ZINC000228033522 388376611 /nfs/dbraw/zinc/37/66/11/388376611.db2.gz OQADDIQSSZTFMT-ONGXEEELSA-N 1 2 212.293 0.630 10 0 BCAELO CCc1cnc(C[N@@H+]2C[C@H](O)C[C@@H]2CO)o1 ZINC000548116827 388514234 /nfs/dbraw/zinc/51/42/34/388514234.db2.gz GZOBTJYEYZUJGA-RKDXNWHRSA-N 1 2 226.276 0.165 10 0 BCAELO CCc1cnc(C[N@H+]2C[C@H](O)C[C@@H]2CO)o1 ZINC000548116827 388514236 /nfs/dbraw/zinc/51/42/36/388514236.db2.gz GZOBTJYEYZUJGA-RKDXNWHRSA-N 1 2 226.276 0.165 10 0 BCAELO C[C@H]1C[N@H+](C[C@@H]2CNC(=O)O2)CCC1=O ZINC000229511967 388791865 /nfs/dbraw/zinc/79/18/65/388791865.db2.gz VAAXJMVDZORJSC-YUMQZZPRSA-N 1 2 212.249 0.006 10 0 BCAELO C[C@H]1C[N@@H+](C[C@@H]2CNC(=O)O2)CCC1=O ZINC000229511967 388791869 /nfs/dbraw/zinc/79/18/69/388791869.db2.gz VAAXJMVDZORJSC-YUMQZZPRSA-N 1 2 212.249 0.006 10 0 BCAELO [NH3+]C[C@@H](C(=O)[O-])[NH+]1CCN(c2ccccc2)CC1 ZINC000077427959 132309719 /nfs/dbraw/zinc/30/97/19/132309719.db2.gz GLXRUBNEYNDTHG-LBPRGKRZSA-N 1 2 249.314 0.221 10 0 BCAELO [NH3+]C[C@H](C(=O)[O-])[NH+]1CCN(c2ccccc2)CC1 ZINC000077427962 132309941 /nfs/dbraw/zinc/30/99/41/132309941.db2.gz GLXRUBNEYNDTHG-GFCCVEGCSA-N 1 2 249.314 0.221 10 0 BCAELO NC(=O)CN1CCCc2cc([NH3+])ccc21 ZINC000019875181 132328892 /nfs/dbraw/zinc/32/88/92/132328892.db2.gz WYCSGRSDEAAIPW-UHFFFAOYSA-N 1 2 205.261 0.507 10 0 BCAELO Nc1c(N2CCCC2)[nH+]cnc1N1CCOCC1 ZINC000040724203 132348393 /nfs/dbraw/zinc/34/83/93/132348393.db2.gz NYDMNYMMEFNSAR-UHFFFAOYSA-N 1 2 249.318 0.496 10 0 BCAELO Nc1c(N2CCCC2)nc[nH+]c1N1CCOCC1 ZINC000040724203 132348396 /nfs/dbraw/zinc/34/83/96/132348396.db2.gz NYDMNYMMEFNSAR-UHFFFAOYSA-N 1 2 249.318 0.496 10 0 BCAELO [NH3+]C1CCN(c2cccc(C(=O)[O-])[nH+]2)CC1 ZINC000051043502 132359778 /nfs/dbraw/zinc/35/97/78/132359778.db2.gz KAISDFRSKJXBFU-UHFFFAOYSA-N 1 2 221.260 0.707 10 0 BCAELO CSCC[N@@H+]1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173760793 134274968 /nfs/dbraw/zinc/27/49/68/134274968.db2.gz UCXZZAJSYMXBEO-SECBINFHSA-N 1 2 242.348 0.849 10 0 BCAELO Cc1nnc([C@H]2C[N@H+](C(C)C)CCO2)[nH]1 ZINC000173673506 134275990 /nfs/dbraw/zinc/27/59/90/134275990.db2.gz KEAMGXJGQVGPRT-SECBINFHSA-N 1 2 210.281 0.895 10 0 BCAELO Cc1nnc([C@H]2C[N@@H+](C(C)C)CCO2)[nH]1 ZINC000173673506 134275991 /nfs/dbraw/zinc/27/59/91/134275991.db2.gz KEAMGXJGQVGPRT-SECBINFHSA-N 1 2 210.281 0.895 10 0 BCAELO Cc1nc([C@H]2C[N@H+](C(C)C)CCO2)n[nH]1 ZINC000173673506 134275992 /nfs/dbraw/zinc/27/59/92/134275992.db2.gz KEAMGXJGQVGPRT-SECBINFHSA-N 1 2 210.281 0.895 10 0 BCAELO Cc1nc([C@H]2C[N@@H+](C(C)C)CCO2)n[nH]1 ZINC000173673506 134275993 /nfs/dbraw/zinc/27/59/93/134275993.db2.gz KEAMGXJGQVGPRT-SECBINFHSA-N 1 2 210.281 0.895 10 0 BCAELO CCONC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173766947 134277575 /nfs/dbraw/zinc/27/75/75/134277575.db2.gz JHOOOSHKFUTECQ-SNVBAGLBSA-N 1 2 243.307 0.054 10 0 BCAELO Cc1cnc([C@H](C)[NH2+]CC(=O)N(C)C)o1 ZINC000220894002 134313088 /nfs/dbraw/zinc/31/30/88/134313088.db2.gz YIELBKSFAZXOJI-QMMMGPOBSA-N 1 2 211.265 0.722 10 0 BCAELO Cc1cc(=O)c(C(=O)Nc2ccc(N)[nH+]c2)c[nH]1 ZINC000226243054 134361846 /nfs/dbraw/zinc/36/18/46/134361846.db2.gz UNHKEXVBEBSMOA-UHFFFAOYSA-N 1 2 244.254 0.913 10 0 BCAELO OCC[C@@H]1CC[N@H+](Cc2nnnn2C2CC2)C1 ZINC000227574723 134385493 /nfs/dbraw/zinc/38/54/93/134385493.db2.gz LTMSWTXBYQUURW-VIFPVBQESA-N 1 2 237.307 0.212 10 0 BCAELO OCC[C@@H]1CC[N@@H+](Cc2nnnn2C2CC2)C1 ZINC000227574723 134385494 /nfs/dbraw/zinc/38/54/94/134385494.db2.gz LTMSWTXBYQUURW-VIFPVBQESA-N 1 2 237.307 0.212 10 0 BCAELO COC(=O)[C@H]([NH2+]CC(C)(C)O)C1CC1 ZINC000231788999 134545468 /nfs/dbraw/zinc/54/54/68/134545468.db2.gz VWCADMORMBBNMX-MRVPVSSYSA-N 1 2 201.266 0.299 10 0 BCAELO CCCCOC(=O)[C@H](C)[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000248390448 135001930 /nfs/dbraw/zinc/00/19/30/135001930.db2.gz IDRKYPVRCALZKL-AXFHLTTASA-N 1 2 245.319 0.146 10 0 BCAELO CCCCOC(=O)[C@H](C)[N@H+]1C[C@@H](O)C[C@@H]1CO ZINC000248390448 135001932 /nfs/dbraw/zinc/00/19/32/135001932.db2.gz IDRKYPVRCALZKL-AXFHLTTASA-N 1 2 245.319 0.146 10 0 BCAELO C[C@@H]1COC[C@@H](C)[NH+]1CC(=O)N(C)C ZINC000077366659 135063518 /nfs/dbraw/zinc/06/35/18/135063518.db2.gz VZLYZOIGCRYBRQ-RKDXNWHRSA-N 1 2 200.282 0.184 10 0 BCAELO CN(CC1CC1)C(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000261540255 135179559 /nfs/dbraw/zinc/17/95/59/135179559.db2.gz DWRGKRZJDGHATK-QMMMGPOBSA-N 1 2 218.247 0.852 10 0 BCAELO O=C(NCc1nccs1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000262981201 135325702 /nfs/dbraw/zinc/32/57/02/135325702.db2.gz MSLYTNYALZVCGK-LURJTMIESA-N 1 2 247.270 0.757 10 0 BCAELO CO[C@H]1CCN(C(=O)[C@@H]2CC(F)(F)C[NH2+]2)C1 ZINC000263009504 135326961 /nfs/dbraw/zinc/32/69/61/135326961.db2.gz POPFDNMHQZIALV-YUMQZZPRSA-N 1 2 234.246 0.231 10 0 BCAELO Cn1cc(CNC(=O)[C@H]2CC(F)(F)C[NH2+]2)cn1 ZINC000263084546 135331553 /nfs/dbraw/zinc/33/15/53/135331553.db2.gz XUSFMTFVQHXYBX-MRVPVSSYSA-N 1 2 244.245 0.034 10 0 BCAELO COC(C)(C)CNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263211788 135339964 /nfs/dbraw/zinc/33/99/64/135339964.db2.gz KJHAATHZOIQNGN-ZETCQYMHSA-N 1 2 236.262 0.525 10 0 BCAELO C[C@]1(CNC(=O)[C@@H]2CC(F)(F)C[NH2+]2)CCOC1 ZINC000263248390 135342975 /nfs/dbraw/zinc/34/29/75/135342975.db2.gz PNEGEOAKEQYNNS-WCBMZHEXSA-N 1 2 248.273 0.526 10 0 BCAELO C/C=C/C[N@@H+]1CCSC[C@@H]1C(N)=O ZINC000307317210 398077208 /nfs/dbraw/zinc/07/72/08/398077208.db2.gz OGUWGJBSYWHUAA-UFUPEUMYSA-N 1 2 200.307 0.465 10 0 BCAELO C/C=C/C[N@H+]1CCSC[C@@H]1C(N)=O ZINC000307317210 398077211 /nfs/dbraw/zinc/07/72/11/398077211.db2.gz OGUWGJBSYWHUAA-UFUPEUMYSA-N 1 2 200.307 0.465 10 0 BCAELO CCN(CC)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000128781358 398103366 /nfs/dbraw/zinc/10/33/66/398103366.db2.gz MQQDVLWTLGRDTO-WDEREUQCSA-N 1 2 241.335 0.463 10 0 BCAELO CCN(CC)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000128781358 398103370 /nfs/dbraw/zinc/10/33/70/398103370.db2.gz MQQDVLWTLGRDTO-WDEREUQCSA-N 1 2 241.335 0.463 10 0 BCAELO COC(=O)[C@H]1CCC[N@H+](Cc2cnn[nH]2)C1 ZINC000521401998 398111865 /nfs/dbraw/zinc/11/18/65/398111865.db2.gz VLMYLJLZMUMVEN-QMMMGPOBSA-N 1 2 224.264 0.190 10 0 BCAELO COC(=O)[C@H]1CCC[N@@H+](Cc2cnn[nH]2)C1 ZINC000521401998 398111868 /nfs/dbraw/zinc/11/18/68/398111868.db2.gz VLMYLJLZMUMVEN-QMMMGPOBSA-N 1 2 224.264 0.190 10 0 BCAELO COC(=O)[C@H]1CCC[N@H+](Cc2c[nH]nn2)C1 ZINC000521401998 398111872 /nfs/dbraw/zinc/11/18/72/398111872.db2.gz VLMYLJLZMUMVEN-QMMMGPOBSA-N 1 2 224.264 0.190 10 0 BCAELO COC(=O)[C@H]1CCC[N@@H+](Cc2c[nH]nn2)C1 ZINC000521401998 398111877 /nfs/dbraw/zinc/11/18/77/398111877.db2.gz VLMYLJLZMUMVEN-QMMMGPOBSA-N 1 2 224.264 0.190 10 0 BCAELO CC(C)NC(=O)C[NH+]1[C@@H](C)COC[C@@H]1C ZINC000120951642 167053482 /nfs/dbraw/zinc/05/34/82/167053482.db2.gz MSFNNSZQYLNBRH-UWVGGRQHSA-N 1 2 214.309 0.620 10 0 BCAELO Cc1cc(C)n(CC[N@@H+]2CCOC[C@@H]2CO)n1 ZINC000382924308 487569630 /nfs/dbraw/zinc/56/96/30/487569630.db2.gz SVFHOKWAUXDJBL-LBPRGKRZSA-N 1 2 239.319 0.193 10 0 BCAELO Cc1cc(C)n(CC[N@H+]2CCOC[C@@H]2CO)n1 ZINC000382924308 487569635 /nfs/dbraw/zinc/56/96/35/487569635.db2.gz SVFHOKWAUXDJBL-LBPRGKRZSA-N 1 2 239.319 0.193 10 0 BCAELO CN(C[C@@H]1C[N@H+](C)CCO1)C(=O)c1cccnc1 ZINC000074774709 487573776 /nfs/dbraw/zinc/57/37/76/487573776.db2.gz WIOPJBVFEYFBDN-LBPRGKRZSA-N 1 2 249.314 0.484 10 0 BCAELO CN(C[C@@H]1C[N@@H+](C)CCO1)C(=O)c1cccnc1 ZINC000074774709 487573783 /nfs/dbraw/zinc/57/37/83/487573783.db2.gz WIOPJBVFEYFBDN-LBPRGKRZSA-N 1 2 249.314 0.484 10 0 BCAELO CCS(=O)(=O)N1CCc2c([nH+]cn2C)C1 ZINC000674488615 487587394 /nfs/dbraw/zinc/58/73/94/487587394.db2.gz DPBOGPSRGNGVRW-UHFFFAOYSA-N 1 2 229.305 0.128 10 0 BCAELO Cc1cn(C)nc1NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000662970612 410000593 /nfs/dbraw/zinc/00/05/93/410000593.db2.gz NBSIYRIAAIEUGP-ZETCQYMHSA-N 1 2 244.245 0.664 10 0 BCAELO COCC1(CNC(=O)[C@@H]2CC(F)(F)C[NH2+]2)CC1 ZINC000655490982 410810631 /nfs/dbraw/zinc/81/06/31/410810631.db2.gz YACNNLHQENBVJZ-QMMMGPOBSA-N 1 2 248.273 0.526 10 0 BCAELO CC(C)NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000041363444 167054685 /nfs/dbraw/zinc/05/46/85/167054685.db2.gz HYXMOCWQNWHASP-NXEZZACHSA-N 1 2 214.309 0.620 10 0 BCAELO COC(=O)N1CCO[C@H](c2ccc(N)[nH+]c2)C1 ZINC000616643475 411261194 /nfs/dbraw/zinc/26/11/94/411261194.db2.gz OTEAAJLJDNBCRL-VIFPVBQESA-N 1 2 237.259 0.804 10 0 BCAELO CC1CCC(OC(=O)[C@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000048633008 168166526 /nfs/dbraw/zinc/16/65/26/168166526.db2.gz LWZIPPCETDPQIE-QONHTCSSSA-N 1 2 227.304 0.831 10 0 BCAELO CC1CCC(OC(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000048633007 168167196 /nfs/dbraw/zinc/16/71/96/168167196.db2.gz LWZIPPCETDPQIE-YIYTYNFBSA-N 1 2 227.304 0.831 10 0 BCAELO CCNC(=O)[C@@H](C)NC1=[NH+]C(C)(C)CS1 ZINC000049221593 170088513 /nfs/dbraw/zinc/08/85/13/170088513.db2.gz ZZBUGPSSJASFME-SSDOTTSWSA-N 1 2 229.349 0.982 10 0 BCAELO CCNS(=O)(=O)Cc1[nH+]ccn1C1CC1 ZINC000095091691 170132477 /nfs/dbraw/zinc/13/24/77/170132477.db2.gz VMZVEEQRZDJHHS-UHFFFAOYSA-N 1 2 229.305 0.657 10 0 BCAELO CC[NH2+][C@@H](CCOCCCOC)C(=O)OCC ZINC000062542278 170145448 /nfs/dbraw/zinc/14/54/48/170145448.db2.gz SEDKZDQEYLOQGE-NSHDSACASA-N 1 2 247.335 0.971 10 0 BCAELO CCOC(=O)CC[NH2+]Cc1nc(C)no1 ZINC000038034599 170209558 /nfs/dbraw/zinc/20/95/58/170209558.db2.gz FBMPPTWEGYIWIY-UHFFFAOYSA-N 1 2 213.237 0.421 10 0 BCAELO CCOC(=O)C[N@@H+]1CC[C@@H](c2cnn(C)c2)C1 ZINC000116408054 170219898 /nfs/dbraw/zinc/21/98/98/170219898.db2.gz DRZFRDUYPFLZAX-SNVBAGLBSA-N 1 2 237.303 0.773 10 0 BCAELO CCOC(=O)C[N@H+]1CC[C@@H](c2cnn(C)c2)C1 ZINC000116408054 170219902 /nfs/dbraw/zinc/21/99/02/170219902.db2.gz DRZFRDUYPFLZAX-SNVBAGLBSA-N 1 2 237.303 0.773 10 0 BCAELO CCOC(=O)C[NH2+]CCc1ccccn1 ZINC000020049755 170225660 /nfs/dbraw/zinc/22/56/60/170225660.db2.gz IHYRPGBBQPNJDO-UHFFFAOYSA-N 1 2 208.261 0.777 10 0 BCAELO COCc1nc(C[NH2+]C/C=C\CO)cs1 ZINC000657592645 411556602 /nfs/dbraw/zinc/55/66/02/411556602.db2.gz LWUNGQYDBUNKQN-IHWYPQMZSA-N 1 2 228.317 0.928 10 0 BCAELO CCOC(=O)[C@@H](CCOCCOC(C)C)[NH2+]C ZINC000062545159 170251524 /nfs/dbraw/zinc/25/15/24/170251524.db2.gz OULVWGKCAYSOQT-LLVKDONJSA-N 1 2 247.335 0.969 10 0 BCAELO CCOC(=O)[C@H](C)[C@H]([NH3+])C(=O)OCC ZINC000031623605 170253628 /nfs/dbraw/zinc/25/36/28/170253628.db2.gz LKIOCESELMFMOE-RQJHMYQMSA-N 1 2 203.238 0.076 10 0 BCAELO CCOC(=O)[C@@H](O)Cc1[nH+]ccn1CC ZINC000076165221 170255853 /nfs/dbraw/zinc/25/58/53/170255853.db2.gz NQSDEWBNTNUCNA-QMMMGPOBSA-N 1 2 212.249 0.370 10 0 BCAELO CCOC(=O)[C@H]([NH3+])C(OCC)OCC ZINC000036438730 170274150 /nfs/dbraw/zinc/27/41/50/170274150.db2.gz LRUJOFUURXUABL-ZETCQYMHSA-N 1 2 205.254 0.276 10 0 BCAELO CCOC(=O)[C@H]([NH3+])COCCC(C)C ZINC000045478756 170275169 /nfs/dbraw/zinc/27/51/69/170275169.db2.gz QKDWWECHXMFWPK-SECBINFHSA-N 1 2 203.282 0.940 10 0 BCAELO CC(C)[N@@H+]1CCO[C@@H](n2ccc(N)n2)C1 ZINC000616645552 411867302 /nfs/dbraw/zinc/86/73/02/411867302.db2.gz RMFKGHHQRWVXSI-SNVBAGLBSA-N 1 2 210.281 0.705 10 0 BCAELO CC(C)[N@H+]1CCO[C@@H](n2ccc(N)n2)C1 ZINC000616645552 411867307 /nfs/dbraw/zinc/86/73/07/411867307.db2.gz RMFKGHHQRWVXSI-SNVBAGLBSA-N 1 2 210.281 0.705 10 0 BCAELO CC(=O)N1CCOC[C@H]1c1ccc(N)[nH+]c1 ZINC000616642102 411854528 /nfs/dbraw/zinc/85/45/28/411854528.db2.gz DRPQUNJCKWGJAQ-JTQLQIEISA-N 1 2 221.260 0.584 10 0 BCAELO CC(=O)N1CCCOC[C@@H]1c1ccc(N)[nH+]c1 ZINC000616649207 411854729 /nfs/dbraw/zinc/85/47/29/411854729.db2.gz SKPSCRLWXRMQNY-LLVKDONJSA-N 1 2 235.287 0.974 10 0 BCAELO CC(=O)N1CCCOC[C@H]1c1ccc(N)[nH+]c1 ZINC000616649224 411855822 /nfs/dbraw/zinc/85/58/22/411855822.db2.gz SKPSCRLWXRMQNY-NSHDSACASA-N 1 2 235.287 0.974 10 0 BCAELO Nc1ccc([C@@H]2COCC[N@@H+]2CCO)cn1 ZINC000616641063 411960722 /nfs/dbraw/zinc/96/07/22/411960722.db2.gz UJNSKQDZZXBKRV-JTQLQIEISA-N 1 2 223.276 0.029 10 0 BCAELO Nc1ccc([C@@H]2COCC[N@H+]2CCO)cn1 ZINC000616641063 411960724 /nfs/dbraw/zinc/96/07/24/411960724.db2.gz UJNSKQDZZXBKRV-JTQLQIEISA-N 1 2 223.276 0.029 10 0 BCAELO CC[C@@H]1CSC(N[C@H](C)C(N)=O)=[NH+]1 ZINC000035796436 171114685 /nfs/dbraw/zinc/11/46/85/171114685.db2.gz UJIIWBAEPQHVTB-PHDIDXHHSA-N 1 2 201.295 0.331 10 0 BCAELO O=C(N[C@@H](CO)C1CCC1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662852534 412323120 /nfs/dbraw/zinc/32/31/20/412323120.db2.gz LMNOZFZOQUJHLY-BDAKNGLRSA-N 1 2 248.273 0.261 10 0 BCAELO CCn1c(C)nnc1C[N@@H+]1CCCC[C@@H]1CO ZINC000303262717 172138598 /nfs/dbraw/zinc/13/85/98/172138598.db2.gz QBRWYSBCUBBVNN-LLVKDONJSA-N 1 2 238.335 0.953 10 0 BCAELO CCn1c(C)nnc1C[N@H+]1CCCC[C@@H]1CO ZINC000303262717 172138602 /nfs/dbraw/zinc/13/86/02/172138602.db2.gz QBRWYSBCUBBVNN-LLVKDONJSA-N 1 2 238.335 0.953 10 0 BCAELO CCn1ccnc1C[N@H+](CCO)C[C@@H](C)O ZINC000309334446 172220366 /nfs/dbraw/zinc/22/03/66/172220366.db2.gz UTQDGABQVKOPMT-SNVBAGLBSA-N 1 2 227.308 0.078 10 0 BCAELO CCn1ccnc1C[N@@H+](CCO)C[C@@H](C)O ZINC000309334446 172220368 /nfs/dbraw/zinc/22/03/68/172220368.db2.gz UTQDGABQVKOPMT-SNVBAGLBSA-N 1 2 227.308 0.078 10 0 BCAELO CCn1ccnc1[C@@H]([NH2+]C)c1cc[nH]n1 ZINC000062779833 172229456 /nfs/dbraw/zinc/22/94/56/172229456.db2.gz QLZZMOVWGCBPBM-VIFPVBQESA-N 1 2 205.265 0.935 10 0 BCAELO CCn1cc[nH+]c1[C@H](C)S(N)(=O)=O ZINC000095091273 172230236 /nfs/dbraw/zinc/23/02/36/172230236.db2.gz FVMCNZBRFJZBQH-LURJTMIESA-N 1 2 203.267 0.253 10 0 BCAELO C[NH+]1CCN(C(=O)c2cccnc2N)CC1 ZINC000050697251 173074109 /nfs/dbraw/zinc/07/41/09/173074109.db2.gz IJNXACCAIRGJCJ-UHFFFAOYSA-N 1 2 220.276 0.051 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)C=C2CCC2)C1 ZINC000130279992 173102649 /nfs/dbraw/zinc/10/26/49/173102649.db2.gz HUZWRXYJVUGTSH-NSHDSACASA-N 1 2 224.304 0.544 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)C=C2CCC2)C1 ZINC000130279992 173102651 /nfs/dbraw/zinc/10/26/51/173102651.db2.gz HUZWRXYJVUGTSH-NSHDSACASA-N 1 2 224.304 0.544 10 0 BCAELO C[N@@H+]1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 ZINC000128856751 173106184 /nfs/dbraw/zinc/10/61/84/173106184.db2.gz NQCDAVOSNIEBIE-VHSXEESVSA-N 1 2 242.319 0.936 10 0 BCAELO C[N@H+]1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 ZINC000128856751 173106186 /nfs/dbraw/zinc/10/61/86/173106186.db2.gz NQCDAVOSNIEBIE-VHSXEESVSA-N 1 2 242.319 0.936 10 0 BCAELO CNC(=O)[C@@H](C)Nc1cc(C(N)=S)cc[nH+]1 ZINC000042573399 173295553 /nfs/dbraw/zinc/29/55/53/173295553.db2.gz QHLKGIUVCAUFCG-ZCFIWIBFSA-N 1 2 238.316 0.262 10 0 BCAELO CNC(=O)[C@@H]1C(NC)=C[NH+]=C[C@H]1OC1CC1 ZINC000095730703 173297408 /nfs/dbraw/zinc/29/74/08/173297408.db2.gz DFDNKMADYFZPCU-NXEZZACHSA-N 1 2 223.276 0.041 10 0 BCAELO CNC(=O)[C@H]1C(NC)=C[NH+]=C[C@H]1OC1CC1 ZINC000095730709 173305687 /nfs/dbraw/zinc/30/56/87/173305687.db2.gz DFDNKMADYFZPCU-ZJUUUORDSA-N 1 2 223.276 0.041 10 0 BCAELO COC(=O)[C@@H](C)[NH2+]C1CCN(C(C)=O)CC1 ZINC000042307413 173689065 /nfs/dbraw/zinc/68/90/65/173689065.db2.gz ISUOLGPBGUEYKG-MRVPVSSYSA-N 1 2 228.292 0.148 10 0 BCAELO COC(=O)[C@@]1([NH3+])CCOc2ccccc21 ZINC000036142308 173759537 /nfs/dbraw/zinc/75/95/37/173759537.db2.gz QLUOXRAIWIXJDU-LLVKDONJSA-N 1 2 207.229 0.796 10 0 BCAELO COCC[NH+](CCOC)Cc1nnc(N)s1 ZINC000036239323 174296772 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636139367 /nfs/dbraw/zinc/13/93/67/636139367.db2.gz PQIRLWJNUJSOBA-UHFFFAOYSA-N 1 2 211.265 0.808 10 0 BCAELO COC(=O)[C@H]([NH3+])Cc1nc(C)cs1 ZINC000044330783 640203868 /nfs/dbraw/zinc/20/38/68/640203868.db2.gz GYOWRNPIYHJHPZ-ZCFIWIBFSA-N 1 2 200.263 0.494 10 0 BCAELO CCC(=O)CC[NH+]1CCN(C[C@H](O)CC)CC1 ZINC000190253917 641855361 /nfs/dbraw/zinc/85/53/61/641855361.db2.gz RKDQWYKBHQYKFJ-CYBMUJFWSA-N 1 2 242.363 0.744 10 0 BCAELO C[NH2+][C@@](C)(CCn1nccc1C)C(=O)OC ZINC000070686790 643058628 /nfs/dbraw/zinc/05/86/28/643058628.db2.gz DPRHONBRKPZFTQ-NSHDSACASA-N 1 2 225.292 0.733 10 0 BCAELO COC(=O)[C@](N)(Cn1cc[nH+]c1C)C1CC1 ZINC000068943091 643432410 /nfs/dbraw/zinc/43/24/10/643432410.db2.gz GBEZHHIDVDJJSG-NSHDSACASA-N 1 2 223.276 0.472 10 0 BCAELO COC(=O)[C@]([NH3+])(Cn1ccnc1C)C1CC1 ZINC000068943091 643432414 /nfs/dbraw/zinc/43/24/14/643432414.db2.gz GBEZHHIDVDJJSG-NSHDSACASA-N 1 2 223.276 0.472 10 0 BCAELO CCOC(=O)C[N@@H+]1CCC[C@H](C(C)=O)C1 ZINC000082647204 643519088 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SHLWLBHMHOMUIY-UHFFFAOYSA-N 1 2 245.282 0.990 10 0 BCAELO NC(=O)C[N@@H+]1CC[C@@H](Oc2cccnc2)C1 ZINC000152476219 344575173 /nfs/dbraw/zinc/57/51/73/344575173.db2.gz OHQOEZFYQDLFGH-SNVBAGLBSA-N 1 2 221.260 0.020 10 0 BCAELO NC(=O)C[N@H+]1CC[C@@H](Oc2cccnc2)C1 ZINC000152476219 344575175 /nfs/dbraw/zinc/57/51/75/344575175.db2.gz OHQOEZFYQDLFGH-SNVBAGLBSA-N 1 2 221.260 0.020 10 0 BCAELO Cn1cc(C[N@H+](C)[C@H]2CCCC2=O)cn1 ZINC000050152950 344650095 /nfs/dbraw/zinc/65/00/95/344650095.db2.gz HDGZMJSPVMYZGJ-JTQLQIEISA-N 1 2 207.277 0.974 10 0 BCAELO Cn1cc(C[N@@H+](C)[C@H]2CCCC2=O)cn1 ZINC000050152950 344650098 /nfs/dbraw/zinc/65/00/98/344650098.db2.gz HDGZMJSPVMYZGJ-JTQLQIEISA-N 1 2 207.277 0.974 10 0 BCAELO CC(=O)[C@@H](C)[N@@H+]1C[C@H](CO)OC(C)(C)C1 ZINC000158669860 344712759 /nfs/dbraw/zinc/71/27/59/344712759.db2.gz QKPOKUUXOXITTN-PSASIEDQSA-N 1 2 215.293 0.436 10 0 BCAELO CC(=O)[C@@H](C)[N@H+]1C[C@H](CO)OC(C)(C)C1 ZINC000158669860 344712762 /nfs/dbraw/zinc/71/27/62/344712762.db2.gz QKPOKUUXOXITTN-PSASIEDQSA-N 1 2 215.293 0.436 10 0 BCAELO Cc1nnsc1[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000400544878 537859909 /nfs/dbraw/zinc/85/99/09/537859909.db2.gz YUFMMSPNMYINFU-QMMMGPOBSA-N 1 2 221.289 0.805 10 0 BCAELO C[C@@H]1NC(=O)CC[C@@H]1Nc1cc[nH+]cc1F ZINC000641557171 362499200 /nfs/dbraw/zinc/49/92/00/362499200.db2.gz ZKQPCTLWDQCXNB-CBAPKCEASA-N 1 2 223.251 0.722 10 0 BCAELO O[C@H]1COCC[C@H]1Nc1cc[nH+]cc1F ZINC000641686778 362607122 /nfs/dbraw/zinc/60/71/22/362607122.db2.gz DZLQMWSPMIQSMI-ZJUUUORDSA-N 1 2 212.224 0.204 10 0 BCAELO C[NH2+][C@](C)(C[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC000082800165 537923166 /nfs/dbraw/zinc/92/31/66/537923166.db2.gz KIVCNGIQSSVHJQ-PSASIEDQSA-N 1 2 211.265 0.897 10 0 BCAELO Nc1[nH+]cnc(NCCO)c1Br ZINC000236361085 346232268 /nfs/dbraw/zinc/23/22/68/346232268.db2.gz QTOLNHAKPMTTKT-UHFFFAOYSA-N 1 2 233.069 0.226 10 0 BCAELO Nc1nc[nH+]c(NCCO)c1Br ZINC000236361085 346232270 /nfs/dbraw/zinc/23/22/70/346232270.db2.gz QTOLNHAKPMTTKT-UHFFFAOYSA-N 1 2 233.069 0.226 10 0 BCAELO CNS(=O)(=O)Cc1c[nH+]cn1C(C)C ZINC000669375653 537958230 /nfs/dbraw/zinc/95/82/30/537958230.db2.gz PTKYPNJLDRCIRO-UHFFFAOYSA-N 1 2 217.294 0.513 10 0 BCAELO O=C1CCOC[C@@H]1CC[NH+]1CCOCC1 ZINC000236412611 346237262 /nfs/dbraw/zinc/23/72/62/346237262.db2.gz AWQZXFPZTBTRDO-JTQLQIEISA-N 1 2 213.277 0.314 10 0 BCAELO Cc1cccc(NC(=O)[C@@H]2CSC[NH2+]2)n1 ZINC000019814006 179139415 /nfs/dbraw/zinc/13/94/15/179139415.db2.gz IDXVCCXBHSTKCL-QMMMGPOBSA-N 1 2 223.301 0.991 10 0 BCAELO O=S(=O)(c1ccccc1)[C@H]1C[NH2+]CCO1 ZINC000149469276 347187657 /nfs/dbraw/zinc/18/76/57/347187657.db2.gz IXYCQZXROQCJII-JTQLQIEISA-N 1 2 227.285 0.406 10 0 BCAELO O=S1(=O)CC2(C1)[NH2+]CCc1ccsc12 ZINC000725242901 537987838 /nfs/dbraw/zinc/98/78/38/537987838.db2.gz VRGKDCHYICTXSF-UHFFFAOYSA-N 1 2 229.326 0.518 10 0 BCAELO CNC(=O)[C@H](C)[N@@H+]1CCCC[C@H]1C(C)=O ZINC000251042802 362835295 /nfs/dbraw/zinc/83/52/95/362835295.db2.gz PFPHKFQERNYNFV-WPRPVWTQSA-N 1 2 212.293 0.564 10 0 BCAELO CNC(=O)[C@H](C)[N@H+]1CCCC[C@H]1C(C)=O ZINC000251042802 362835299 /nfs/dbraw/zinc/83/52/99/362835299.db2.gz PFPHKFQERNYNFV-WPRPVWTQSA-N 1 2 212.293 0.564 10 0 BCAELO COC(=O)[C@@H]([NH2+][C@@H]1CCCC[C@H]1O)C1CC1 ZINC000595456991 348255300 /nfs/dbraw/zinc/25/53/00/348255300.db2.gz XOASPNUVIFLTMM-MXWKQRLJSA-N 1 2 227.304 0.831 10 0 BCAELO Cc1cccnc1NC(=O)[C@H]1CSC[NH2+]1 ZINC000019814069 179393250 /nfs/dbraw/zinc/39/32/50/179393250.db2.gz HPLZMRLHRLWTQS-MRVPVSSYSA-N 1 2 223.301 0.991 10 0 BCAELO CC(C)[C@H](C)NC(=O)Cn1c[nH+]c(N)c1 ZINC000725247271 538012055 /nfs/dbraw/zinc/01/20/55/538012055.db2.gz FUCSRBKAYZUQOB-QMMMGPOBSA-N 1 2 210.281 0.626 10 0 BCAELO CC[C@@H](C)NC(=O)[C@H](C)n1c[nH+]c(N)c1 ZINC000725247547 538013811 /nfs/dbraw/zinc/01/38/11/538013811.db2.gz PVGZYNPBRJLFOZ-SFYZADRCSA-N 1 2 210.281 0.941 10 0 BCAELO Cc1nc([C@H](C)[NH2+][C@@H](C)C(N)=O)cs1 ZINC000036915620 180051060 /nfs/dbraw/zinc/05/10/60/180051060.db2.gz HZPXCTHOKLQQAY-WDSKDSINSA-N 1 2 213.306 0.976 10 0 BCAELO C[NH2+][C@H](C(=O)OC)[C@H](C)n1nccc1C ZINC000725255894 538054354 /nfs/dbraw/zinc/05/43/54/538054354.db2.gz GRPUGTWMFVBGCW-IUCAKERBSA-N 1 2 211.265 0.514 10 0 BCAELO Cc1nc(N[C@@H](C)c2nn[nH]n2)cc[nH+]1 ZINC000054936387 180202042 /nfs/dbraw/zinc/20/20/42/180202042.db2.gz WNGLAZWIPMBYEA-YFKPBYRVSA-N 1 2 205.225 0.471 10 0 BCAELO CCCNC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000725261048 538085863 /nfs/dbraw/zinc/08/58/63/538085863.db2.gz IUPMGJNNKNXOQY-UHFFFAOYSA-N 1 2 219.310 0.177 10 0 BCAELO CCS(=O)(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000263721407 490563472 /nfs/dbraw/zinc/56/34/72/490563472.db2.gz BIIQLSAXJGIUFS-UHFFFAOYSA-N 1 2 243.332 0.659 10 0 BCAELO CCOC(=O)CN1CCn2cc[nH+]c2C1 ZINC000060394386 350500925 /nfs/dbraw/zinc/50/09/25/350500925.db2.gz HONUCHUUKDPPIQ-UHFFFAOYSA-N 1 2 209.249 0.262 10 0 BCAELO NC(=O)N1CCO[C@@H](c2ccc[nH+]c2N)CC1 ZINC000616593887 350584983 /nfs/dbraw/zinc/58/49/83/350584983.db2.gz MAQSAZNVGKHOFP-SECBINFHSA-N 1 2 236.275 0.506 10 0 BCAELO C[C@H]1[C@@H](O)CCC[N@@H+]1Cc1cnns1 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ZINC000336720590 385883836 /nfs/dbraw/zinc/88/38/36/385883836.db2.gz XANZQEJPEZVFON-JTQLQIEISA-N 1 2 237.307 0.227 10 0 BCAELO C[C@H]1CSC[C@@H]1N1C[NH2+][C@@H](C)C1=O ZINC000306848999 386021981 /nfs/dbraw/zinc/02/19/81/386021981.db2.gz MIVKJCYAJMEAGP-FXQIFTODSA-N 1 2 200.307 0.516 10 0 BCAELO CC(C)n1ccnc1C[N@@H+](CCO)C[C@H](C)O ZINC000289379465 386293326 /nfs/dbraw/zinc/29/33/26/386293326.db2.gz CCZAEMGBKSOCNZ-NSHDSACASA-N 1 2 241.335 0.639 10 0 BCAELO CC(C)n1ccnc1C[N@H+](CCO)C[C@H](C)O ZINC000289379465 386293330 /nfs/dbraw/zinc/29/33/30/386293330.db2.gz CCZAEMGBKSOCNZ-NSHDSACASA-N 1 2 241.335 0.639 10 0 BCAELO CC[C@@H](C)[N@H+](CCO)Cc1nnnn1C(C)C ZINC000336678126 386329982 /nfs/dbraw/zinc/32/99/82/386329982.db2.gz AHPQAEXQALILHN-SNVBAGLBSA-N 1 2 241.339 0.847 10 0 BCAELO CC[C@@H](C)[N@@H+](CCO)Cc1nnnn1C(C)C ZINC000336678126 386329987 /nfs/dbraw/zinc/32/99/87/386329987.db2.gz AHPQAEXQALILHN-SNVBAGLBSA-N 1 2 241.339 0.847 10 0 BCAELO Cc1ccc([C@@H](C)[NH2+]Cc2nnnn2C)o1 ZINC000336782269 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219.288 0.714 10 0 BCAELO CN1CC[N@@H+](C)[C@@H](c2ccc(N)cc2)C1=O ZINC000114011854 173076835 /nfs/dbraw/zinc/07/68/35/173076835.db2.gz SJONZLNUSKUBNO-NSHDSACASA-N 1 2 219.288 0.714 10 0 BCAELO C[NH+]1CCN(Nc2ccc(C(=O)[O-])c[nH+]2)CC1 ZINC000075409611 173092977 /nfs/dbraw/zinc/09/29/77/173092977.db2.gz XLXILTXVPDJYPB-UHFFFAOYSA-N 1 2 236.275 0.354 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2CC2(C)C)C1 ZINC000119858426 173102326 /nfs/dbraw/zinc/10/23/26/173102326.db2.gz BTJCFJGMBVMRAL-VHSXEESVSA-N 1 2 226.320 0.479 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)[C@H]2CC2(C)C)C1 ZINC000119858426 173102327 /nfs/dbraw/zinc/10/23/27/173102327.db2.gz BTJCFJGMBVMRAL-VHSXEESVSA-N 1 2 226.320 0.479 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)c2cscn2)C1 ZINC000112668714 173107231 /nfs/dbraw/zinc/10/72/31/173107231.db2.gz MXBPOIZSUZXIKI-MRVPVSSYSA-N 1 2 241.316 0.204 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)c2cscn2)C1 ZINC000112668714 173107236 /nfs/dbraw/zinc/10/72/36/173107236.db2.gz MXBPOIZSUZXIKI-MRVPVSSYSA-N 1 2 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CS[C@H](C)CC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000161678346 175558467 /nfs/dbraw/zinc/55/84/67/175558467.db2.gz NZBCXHFSOOWEHB-ZJUUUORDSA-N 1 2 246.376 0.575 10 0 BCAELO C[C@@H](c1cccc(N)c1)[N@@H+]1CCNC(=O)C1 ZINC000040908051 176017536 /nfs/dbraw/zinc/01/75/36/176017536.db2.gz DGXQYFRZAQDOTG-VIFPVBQESA-N 1 2 219.288 0.762 10 0 BCAELO C[C@@H](c1cccc(N)c1)[N@H+]1CCNC(=O)C1 ZINC000040908051 176017538 /nfs/dbraw/zinc/01/75/38/176017538.db2.gz DGXQYFRZAQDOTG-VIFPVBQESA-N 1 2 219.288 0.762 10 0 BCAELO C[C@@H]1CCCC[C@@]1(C(N)=O)[NH+]1CCNCC1 ZINC000037945620 176083341 /nfs/dbraw/zinc/08/33/41/176083341.db2.gz NXLCBEXEGKXTJL-ZYHUDNBSSA-N 1 2 225.336 0.326 10 0 BCAELO C[C@@H]1C[NH+]=C(NC(C)(C)C(N)=O)S1 ZINC000045108748 176324075 /nfs/dbraw/zinc/32/40/75/176324075.db2.gz PXJPEWAKALGTCE-RXMQYKEDSA-N 1 2 201.295 0.331 10 0 BCAELO C[C@@]1(Nc2ccc(N)c[nH+]2)CCS(=O)(=O)C1 ZINC000044924418 176540447 /nfs/dbraw/zinc/54/04/47/176540447.db2.gz DNJACCXXLOKFRW-SNVBAGLBSA-N 1 2 241.316 0.653 10 0 BCAELO C[C@H](Cn1cc[nH+]c1)NC(=O)c1cc(N)cn1C ZINC000049234345 176732216 /nfs/dbraw/zinc/73/22/16/176732216.db2.gz HLOWIIBPSMNSAH-SECBINFHSA-N 1 2 247.302 0.622 10 0 BCAELO C[C@H](O)[C@@H]([NH3+])c1nc(-c2ccco2)no1 ZINC000054444972 177006643 /nfs/dbraw/zinc/00/66/43/177006643.db2.gz BWTNLBNIGAQEAZ-CAHLUQPWSA-N 1 2 209.205 0.710 10 0 BCAELO C[C@H]1CCCC[C@@]1(C(N)=O)[NH+]1CCNCC1 ZINC000037945621 177084403 /nfs/dbraw/zinc/08/44/03/177084403.db2.gz NXLCBEXEGKXTJL-CMPLNLGQSA-N 1 2 225.336 0.326 10 0 BCAELO C[C@H]1CSC(N[C@@H]2CCCNC2=O)=[NH+]1 ZINC000050396875 177302911 /nfs/dbraw/zinc/30/29/11/177302911.db2.gz WHGZVMMPEYBBMC-NKWVEPMBSA-N 1 2 213.306 0.346 10 0 BCAELO C[C@H]1OCCC[C@H]1C(=O)NCCn1cc[nH+]c1 ZINC000188655041 177397786 /nfs/dbraw/zinc/39/77/86/177397786.db2.gz KDDPKLZHEIBZQZ-GHMZBOCLSA-N 1 2 237.303 0.814 10 0 BCAELO Cc1ncccc1C[N@@H+]1CCOC[C@@H]1CO ZINC000309273771 487708159 /nfs/dbraw/zinc/70/81/59/487708159.db2.gz SKKIUAGQFZKOTL-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO Cc1ncccc1C[N@H+]1CCOC[C@@H]1CO ZINC000309273771 487708164 /nfs/dbraw/zinc/70/81/64/487708164.db2.gz SKKIUAGQFZKOTL-LBPRGKRZSA-N 1 2 222.288 0.583 10 0 BCAELO CC(C)OC(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000394754419 323107631 /nfs/dbraw/zinc/10/76/31/323107631.db2.gz PRGZXKOALZDRBW-SNVBAGLBSA-N 1 2 227.308 0.121 10 0 BCAELO COc1c(N)[nH+]cnc1N1C[C@@H](C)O[C@H](C)C1 ZINC000134807928 487999789 /nfs/dbraw/zinc/99/97/89/487999789.db2.gz KBTJJNCSCXXRSR-HTQZYQBOSA-N 1 2 238.291 0.681 10 0 BCAELO COc1c(N)nc[nH+]c1N1C[C@@H](C)O[C@H](C)C1 ZINC000134807928 487999793 /nfs/dbraw/zinc/99/97/93/487999793.db2.gz KBTJJNCSCXXRSR-HTQZYQBOSA-N 1 2 238.291 0.681 10 0 BCAELO OC[C@H]1COCC[N@@H+]1Cc1ccccn1 ZINC000159263839 488016529 /nfs/dbraw/zinc/01/65/29/488016529.db2.gz UADSYLGUMZJMJT-NSHDSACASA-N 1 2 208.261 0.275 10 0 BCAELO OC[C@H]1COCC[N@H+]1Cc1ccccn1 ZINC000159263839 488016534 /nfs/dbraw/zinc/01/65/34/488016534.db2.gz UADSYLGUMZJMJT-NSHDSACASA-N 1 2 208.261 0.275 10 0 BCAELO CCCCC(=O)N(C)C[C@H]1C[N@H+](C)CCO1 ZINC000074774523 488021892 /nfs/dbraw/zinc/02/18/92/488021892.db2.gz JYTVVHCTFDOGBD-LLVKDONJSA-N 1 2 228.336 0.966 10 0 BCAELO CCCCC(=O)N(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000074774523 488021897 /nfs/dbraw/zinc/02/18/97/488021897.db2.gz JYTVVHCTFDOGBD-LLVKDONJSA-N 1 2 228.336 0.966 10 0 BCAELO CCC(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000074774506 488021964 /nfs/dbraw/zinc/02/19/64/488021964.db2.gz CCZQDXPYEAXNSB-VIFPVBQESA-N 1 2 200.282 0.185 10 0 BCAELO CCC(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000074774506 488021967 /nfs/dbraw/zinc/02/19/67/488021967.db2.gz CCZQDXPYEAXNSB-VIFPVBQESA-N 1 2 200.282 0.185 10 0 BCAELO O[C@@H]1CCC[C@H](C[N@@H+]2CCn3cnnc3C2)C1 ZINC000310161705 488070502 /nfs/dbraw/zinc/07/05/02/488070502.db2.gz RIEWZLPGYHWNON-WDEREUQCSA-N 1 2 236.319 0.645 10 0 BCAELO O[C@@H]1CCC[C@H](C[N@H+]2CCn3cnnc3C2)C1 ZINC000310161705 488070504 /nfs/dbraw/zinc/07/05/04/488070504.db2.gz RIEWZLPGYHWNON-WDEREUQCSA-N 1 2 236.319 0.645 10 0 BCAELO COCCc1noc(C[NH2+][C@H](C)COC)n1 ZINC000381464656 487476361 /nfs/dbraw/zinc/47/63/61/487476361.db2.gz MFOBYRPTOZGFTG-MRVPVSSYSA-N 1 2 229.280 0.383 10 0 BCAELO O=C(CCn1cc[nH+]c1)N[C@H]1CCC[C@H](O)C1 ZINC000673908791 487476857 /nfs/dbraw/zinc/47/68/57/487476857.db2.gz QRXTXXXOTWIYPL-QWRGUYRKSA-N 1 2 237.303 0.693 10 0 BCAELO Cc1n[nH]cc1CN(C)C[C@H]1C[N@H+](C)CCO1 ZINC000678258359 488227664 /nfs/dbraw/zinc/22/76/64/488227664.db2.gz YAPARUZWEGSKFT-GFCCVEGCSA-N 1 2 238.335 0.481 10 0 BCAELO Cc1n[nH]cc1CN(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000678258359 488227667 /nfs/dbraw/zinc/22/76/67/488227667.db2.gz YAPARUZWEGSKFT-GFCCVEGCSA-N 1 2 238.335 0.481 10 0 BCAELO C[C@@H]1CCC[C@@H](C)N1c1noc([C@H]([NH3+])CO)n1 ZINC000757122858 582497868 /nfs/dbraw/zinc/49/78/68/582497868.db2.gz YZVZOQRXBDZZHE-IWSPIJDZSA-N 1 2 240.307 0.829 10 0 BCAELO C[C@](Cn1cc[nH+]c1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432429 582879501 /nfs/dbraw/zinc/87/95/01/582879501.db2.gz BRTMFSKIRLMJCF-SNVBAGLBSA-N 1 2 209.249 0.478 10 0 BCAELO CC[NH2+][C@@](C)(CCn1cc[nH+]c1)C(=O)[O-] ZINC000045432274 582879549 /nfs/dbraw/zinc/87/95/49/582879549.db2.gz MCEHENHOFUQEEG-JTQLQIEISA-N 1 2 211.265 0.726 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)C[C@@H]2C=CCC2)C1 ZINC000250422683 536444939 /nfs/dbraw/zinc/44/49/39/536444939.db2.gz DKMUOVWLDOVEFK-VXGBXAGGSA-N 1 2 238.331 0.790 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)C[C@@H]2C=CCC2)C1 ZINC000250422683 536444942 /nfs/dbraw/zinc/44/49/42/536444942.db2.gz DKMUOVWLDOVEFK-VXGBXAGGSA-N 1 2 238.331 0.790 10 0 BCAELO CN(Cc1cc[nH]n1)C(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263118070 536462732 /nfs/dbraw/zinc/46/27/32/536462732.db2.gz ASQBRKNBNLXPNU-QMMMGPOBSA-N 1 2 244.245 0.365 10 0 BCAELO NC(=O)c1nc([C@H]([NH3+])c2ccccc2)no1 ZINC000095532834 527102566 /nfs/dbraw/zinc/10/25/66/527102566.db2.gz LVNFTMKZTRCFEX-SSDOTTSWSA-N 1 2 218.216 0.217 10 0 BCAELO CC(C)n1c[nH+]cc1CN1CCO[C@H](CO)C1 ZINC000168589862 535103124 /nfs/dbraw/zinc/10/31/24/535103124.db2.gz PGQCEMSKEXCLSI-LBPRGKRZSA-N 1 2 239.319 0.657 10 0 BCAELO Cn1cnc([C@@H]2[NH2+]CCc3nc[nH]c32)c1 ZINC000400516402 566269925 /nfs/dbraw/zinc/26/99/25/566269925.db2.gz VXBQTWJQJYKHDT-JTQLQIEISA-N 1 2 203.249 0.378 10 0 BCAELO CC(=O)N[C@H]1CCC[N@H+](CN2CCCC2=O)C1 ZINC000113241087 588828086 /nfs/dbraw/zinc/82/80/86/588828086.db2.gz AXVGVEFLTSQLRZ-NSHDSACASA-N 1 2 239.319 0.167 10 0 BCAELO CC(=O)N[C@H]1CCC[N@@H+](CN2CCCC2=O)C1 ZINC000113241087 588828087 /nfs/dbraw/zinc/82/80/87/588828087.db2.gz AXVGVEFLTSQLRZ-NSHDSACASA-N 1 2 239.319 0.167 10 0 BCAELO C[NH2+][C@@](C)(CCCn1cc[nH+]c1)C(=O)[O-] ZINC000045432164 582815088 /nfs/dbraw/zinc/81/50/88/582815088.db2.gz CMYFGUJDAKEKCG-JTQLQIEISA-N 1 2 211.265 0.726 10 0 BCAELO C[NH2+][C@H](Cn1cc(Cl)cn1)C(=O)OC ZINC000045436785 582880464 /nfs/dbraw/zinc/88/04/64/582880464.db2.gz PBDLZHNHXGYHFY-SSDOTTSWSA-N 1 2 217.656 0.298 10 0 BCAELO COC(=O)c1n[nH]nc1-c1c[nH]c(C)[nH+]1 ZINC000261007755 585024596 /nfs/dbraw/zinc/02/45/96/585024596.db2.gz WUNGEBHKAOSBNB-UHFFFAOYSA-N 1 2 207.193 0.290 10 0 BCAELO O=Cc1cnc(N2CCn3cc[nH+]c3C2)nc1 ZINC000126320782 592723720 /nfs/dbraw/zinc/72/37/20/592723720.db2.gz YMWLSAJJTGMMDP-UHFFFAOYSA-N 1 2 229.243 0.506 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)C(C)(C)F)C1 ZINC000309059546 631833586 /nfs/dbraw/zinc/83/35/86/631833586.db2.gz VCVIGMSMPQJGIR-QMMMGPOBSA-N 1 2 218.272 0.181 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)C(C)(C)F)C1 ZINC000309059546 631833590 /nfs/dbraw/zinc/83/35/90/631833590.db2.gz VCVIGMSMPQJGIR-QMMMGPOBSA-N 1 2 218.272 0.181 10 0 BCAELO COC(=O)[C@@H]([NH3+])COCC(F)(F)F ZINC000045506382 631840004 /nfs/dbraw/zinc/84/00/04/631840004.db2.gz XRGQDJYIRYVQFM-BYPYZUCNSA-N 1 2 201.144 0.066 10 0 BCAELO CCCn1cc(NC(=O)[C@@H]2COCC[NH2+]2)cn1 ZINC000237040586 635719320 /nfs/dbraw/zinc/71/93/20/635719320.db2.gz NVIALSFPXSDGAX-JTQLQIEISA-N 1 2 238.291 0.220 10 0 BCAELO CC[C@@H](O)c1cn(Cc2[nH+]ccn2CC)nn1 ZINC000162854171 633040913 /nfs/dbraw/zinc/04/09/13/633040913.db2.gz PXBWMVJKSUCMMV-SNVBAGLBSA-N 1 2 235.291 0.986 10 0 BCAELO Cc1nc2[nH]ccc2c(N[C@H](C)[C@@H](C)O)[nH+]1 ZINC000336778612 635289178 /nfs/dbraw/zinc/28/91/78/635289178.db2.gz LUKFQFQSOYWVDT-RNFRBKRXSA-N 1 2 220.276 0.869 10 0 BCAELO COC(=O)[C@](C)(Cn1cc[nH+]c1)NC(C)C ZINC000045432231 640556397 /nfs/dbraw/zinc/55/63/97/640556397.db2.gz PYLLVKPIMSDAFE-NSHDSACASA-N 1 2 225.292 0.813 10 0 BCAELO CC(C)n1c[nH+]cc1CN1CCOC[C@H]1CO ZINC000168874155 640831241 /nfs/dbraw/zinc/83/12/41/640831241.db2.gz SWICVUCGFKTTGG-GFCCVEGCSA-N 1 2 239.319 0.657 10 0 BCAELO O[C@H](C[NH+]1CCOCC1)c1cccnc1 ZINC000062355484 641041510 /nfs/dbraw/zinc/04/15/10/641041510.db2.gz RQCSPGHXATUNOK-LLVKDONJSA-N 1 2 208.261 0.447 10 0 BCAELO CCOC(=O)[C@@H](CCn1cccn1)[NH2+]C ZINC000062535607 641057909 /nfs/dbraw/zinc/05/79/09/641057909.db2.gz AZGMHMODVXEGNB-SECBINFHSA-N 1 2 211.265 0.424 10 0 BCAELO CC(C)[NH2+][C@@H](CCn1cc[nH+]c1)C(=O)[O-] ZINC000062534967 641058373 /nfs/dbraw/zinc/05/83/73/641058373.db2.gz NPHMYEBKZBBGGB-VIFPVBQESA-N 1 2 211.265 0.724 10 0 BCAELO CCN1CCO[C@@H](C[NH2+]Cc2ccon2)C1 ZINC000088053930 641292378 /nfs/dbraw/zinc/29/23/78/641292378.db2.gz GKBCJPXMLNUZBF-NSHDSACASA-N 1 2 225.292 0.485 10 0 BCAELO CCN1CCO[C@H](C[NH2+]Cc2ccon2)C1 ZINC000088053928 641293053 /nfs/dbraw/zinc/29/30/53/641293053.db2.gz GKBCJPXMLNUZBF-LLVKDONJSA-N 1 2 225.292 0.485 10 0 BCAELO C[C@@H]1COC[C@H](C)[N@H+]1CC1OCCO1 ZINC000182341707 643001006 /nfs/dbraw/zinc/00/10/06/643001006.db2.gz ULPYXCCQMJOAJZ-DTORHVGOSA-N 1 2 201.266 0.469 10 0 BCAELO C[C@@H]1COC[C@H](C)[N@@H+]1CC1OCCO1 ZINC000182341707 643001016 /nfs/dbraw/zinc/00/10/16/643001016.db2.gz ULPYXCCQMJOAJZ-DTORHVGOSA-N 1 2 201.266 0.469 10 0 BCAELO COCC(=O)N[C@@H]1CCC[C@@H]1n1cc[nH+]c1 ZINC000070254135 643001728 /nfs/dbraw/zinc/00/17/28/643001728.db2.gz PYGOAARZCAQNOD-ZJUUUORDSA-N 1 2 223.276 0.739 10 0 BCAELO C[NH2+][C@@H](CCn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704354 643063073 /nfs/dbraw/zinc/06/30/73/643063073.db2.gz WVWKPKFQTJUHOS-VIFPVBQESA-N 1 2 245.710 0.996 10 0 BCAELO CC(=O)[C@H]1CCC[N@H+](CCS(C)(=O)=O)C1 ZINC000082644546 643359472 /nfs/dbraw/zinc/35/94/72/643359472.db2.gz XVWDTFWWWIUIBY-JTQLQIEISA-N 1 2 233.333 0.332 10 0 BCAELO CC(=O)[C@H]1CCC[N@@H+](CCS(C)(=O)=O)C1 ZINC000082644546 643359474 /nfs/dbraw/zinc/35/94/74/643359474.db2.gz XVWDTFWWWIUIBY-JTQLQIEISA-N 1 2 233.333 0.332 10 0 BCAELO CC[NH2+][C@](Cn1cc[nH+]c1)(C(=O)[O-])C1CC1 ZINC000068943060 643433272 /nfs/dbraw/zinc/43/32/72/643433272.db2.gz OBWHFXBRUGOFPS-NSHDSACASA-N 1 2 223.276 0.726 10 0 BCAELO CCOC(=O)[C@H](CCn1ccc(C)n1)[NH2+]C ZINC000070686616 643466285 /nfs/dbraw/zinc/46/62/85/643466285.db2.gz WTQSDIOIIHSAOB-JTQLQIEISA-N 1 2 225.292 0.733 10 0 BCAELO C[NH2+][C@@](C)(C[C@@H](C)n1cncn1)C(=O)OC ZINC000082800460 643524802 /nfs/dbraw/zinc/52/48/02/643524802.db2.gz NZUHQWPNQLZNCS-SCZZXKLOSA-N 1 2 226.280 0.380 10 0 BCAELO Cn1c(Cl)cnc1C[NH2+][C@@H]1CCCNC1=O ZINC000050396360 643698064 /nfs/dbraw/zinc/69/80/64/643698064.db2.gz WZOCSMYZFYGVRW-SSDOTTSWSA-N 1 2 242.710 0.442 10 0 BCAELO C[NH+]1CCN(Cc2ccc(C=O)o2)CC1 ZINC000074175648 644290776 /nfs/dbraw/zinc/29/07/76/644290776.db2.gz AEEAPDKDGYEYHT-UHFFFAOYSA-N 1 2 208.261 0.840 10 0 BCAELO CS(=O)(=O)N[C@@H]1CCC[C@@H]1n1cc[nH+]c1 ZINC000081569859 644333693 /nfs/dbraw/zinc/33/36/93/644333693.db2.gz BRJZHQKHTNNFDM-BDAKNGLRSA-N 1 2 229.305 0.526 10 0 BCAELO CO[C@H](C)CC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000195434130 644388300 /nfs/dbraw/zinc/38/83/00/644388300.db2.gz VYWSCILBZTWXMF-WDEREUQCSA-N 1 2 244.335 0.248 10 0 BCAELO C[C@@H]([NH2+]CC(=O)N1CCCC1)c1cn(C)nn1 ZINC000715873364 712537796 /nfs/dbraw/zinc/53/77/96/712537796.db2.gz AGHKLNVMQYYAAG-SECBINFHSA-N 1 2 237.307 0.088 10 0 BCAELO C[C@@H]1C[C@H](O)CC[N@@H+]1Cc1cnn(C)n1 ZINC000705372670 712131074 /nfs/dbraw/zinc/13/10/74/712131074.db2.gz SATGLBXMMHOEHC-PSASIEDQSA-N 1 2 210.281 0.160 10 0 BCAELO C[C@@H]1C[C@H](O)CC[N@H+]1Cc1cnn(C)n1 ZINC000705372670 712131077 /nfs/dbraw/zinc/13/10/77/712131077.db2.gz SATGLBXMMHOEHC-PSASIEDQSA-N 1 2 210.281 0.160 10 0 BCAELO 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ZINC000609261630 343396367 /nfs/dbraw/zinc/39/63/67/343396367.db2.gz TUQGOKCLVHTFGY-QWRGUYRKSA-N 1 2 244.335 0.200 10 0 BCAELO OCC[N@@H+]1CCOC[C@H]1c1ccncc1 ZINC000616641081 343529574 /nfs/dbraw/zinc/52/95/74/343529574.db2.gz VFXXKKXEDBNRFN-NSHDSACASA-N 1 2 208.261 0.447 10 0 BCAELO OCC[N@H+]1CCOC[C@H]1c1ccncc1 ZINC000616641081 343529577 /nfs/dbraw/zinc/52/95/77/343529577.db2.gz VFXXKKXEDBNRFN-NSHDSACASA-N 1 2 208.261 0.447 10 0 BCAELO CCc1nc(C[N@@H+]2C[C@H](C)C[C@H](O)C2)no1 ZINC000401485012 529737439 /nfs/dbraw/zinc/73/74/39/529737439.db2.gz CCNCGTUBCJBWOS-BDAKNGLRSA-N 1 2 225.292 0.835 10 0 BCAELO CCc1nc(C[N@H+]2C[C@H](C)C[C@H](O)C2)no1 ZINC000401485012 529737440 /nfs/dbraw/zinc/73/74/40/529737440.db2.gz CCNCGTUBCJBWOS-BDAKNGLRSA-N 1 2 225.292 0.835 10 0 BCAELO O=C(N=S1(=O)CC[NH2+]CC1)C1CCCC1 ZINC000712141804 537784215 /nfs/dbraw/zinc/78/42/15/537784215.db2.gz NFQXHIXBBRSKAF-UHFFFAOYSA-N 1 2 230.333 0.774 10 0 BCAELO O=C(C[N@H+]1CCC[C@@H](O)C1)c1ccco1 ZINC000049136725 343593931 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188127343 /nfs/dbraw/zinc/12/73/43/188127343.db2.gz XCKTVIZGRNFWRE-GMSGAONNSA-N 1 2 225.317 0.631 10 0 BCAELO COC(=O)C[N@H+](C)C[C@H](O)COC(C)(C)C ZINC000060846116 324050066 /nfs/dbraw/zinc/05/00/66/324050066.db2.gz RKACKZNQBUBKFB-VIFPVBQESA-N 1 2 233.308 0.267 10 0 BCAELO COC(=O)C[N@@H+](C)C[C@H](O)COC(C)(C)C ZINC000060846116 324050072 /nfs/dbraw/zinc/05/00/72/324050072.db2.gz RKACKZNQBUBKFB-VIFPVBQESA-N 1 2 233.308 0.267 10 0 BCAELO COC(=O)[C@@H]([NH2+]CC(C)(C)O)C1CC1 ZINC000231788997 363354226 /nfs/dbraw/zinc/35/42/26/363354226.db2.gz VWCADMORMBBNMX-QMMMGPOBSA-N 1 2 201.266 0.299 10 0 BCAELO NC(=[NH2+])Nc1nnc(-c2ccccn2)s1 ZINC000028007567 181190662 /nfs/dbraw/zinc/19/06/62/181190662.db2.gz HVUVNKQYGRBFCB-UHFFFAOYSA-N 1 2 220.261 0.905 10 0 BCAELO NC(=O)CNC1=[NH+]C2(CCCC2)CS1 ZINC000053044985 181236143 /nfs/dbraw/zinc/23/61/43/181236143.db2.gz MROFOTQVTYSMTC-UHFFFAOYSA-N 1 2 213.306 0.477 10 0 BCAELO NC(=O)Cn1c(N)[nH+]c2c1cccc2F ZINC000037421056 181248172 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NC(=[NH2+])c1ccc([C@@H]([NH3+])[P@](=O)([O-])O)cc1 ZINC000096927716 181195298 /nfs/dbraw/zinc/19/52/98/181195298.db2.gz FMFJDMQBKYAGQW-QMMMGPOBSA-N 1 2 229.176 0.106 10 0 BCAELO Cc1oncc1C[N@@H+]1C[C@H](F)C[C@@H]1CO ZINC000335835261 355562291 /nfs/dbraw/zinc/56/22/91/355562291.db2.gz RGOZSGXFKATZES-NXEZZACHSA-N 1 2 214.240 0.888 10 0 BCAELO Cc1oncc1C[N@H+]1C[C@H](F)C[C@@H]1CO ZINC000335835261 355562292 /nfs/dbraw/zinc/56/22/92/355562292.db2.gz RGOZSGXFKATZES-NXEZZACHSA-N 1 2 214.240 0.888 10 0 BCAELO COC(=O)c1cn(Cc2ccc[nH+]c2C)nn1 ZINC000383997737 355865093 /nfs/dbraw/zinc/86/50/93/355865093.db2.gz GVUUAVZFNSCVFI-UHFFFAOYSA-N 1 2 232.243 0.816 10 0 BCAELO NC(=O)CNC1=[NH+]C2(CS1)CCCCC2 ZINC000053097525 181234847 /nfs/dbraw/zinc/23/48/47/181234847.db2.gz DOYGZMTVKRREGJ-UHFFFAOYSA-N 1 2 227.333 0.867 10 0 BCAELO NC(=O)CNc1ccc2[nH+]cccc2c1N ZINC000037377487 181236877 /nfs/dbraw/zinc/23/68/77/181236877.db2.gz AEALHJBYKZTNAM-UHFFFAOYSA-N 1 2 216.244 0.714 10 0 BCAELO 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CO[C@@H]1CC(=O)N(C[N@@H+]2CCS[C@@H](C)C2)C1 ZINC000189125862 641788459 /nfs/dbraw/zinc/78/84/59/641788459.db2.gz MJRFYQDEBVRVDR-VHSXEESVSA-N 1 2 244.360 0.629 10 0 BCAELO CO[C@@H]1CC(=O)N(C[N@H+]2CCS[C@@H](C)C2)C1 ZINC000189125862 641788465 /nfs/dbraw/zinc/78/84/65/641788465.db2.gz MJRFYQDEBVRVDR-VHSXEESVSA-N 1 2 244.360 0.629 10 0 BCAELO CCC(=O)CC[NH+]1CCN(C[C@@H](O)CC)CC1 ZINC000190253898 641853742 /nfs/dbraw/zinc/85/37/42/641853742.db2.gz RKDQWYKBHQYKFJ-ZDUSSCGKSA-N 1 2 242.363 0.744 10 0 BCAELO CC[NH2+][C@@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686671 643059906 /nfs/dbraw/zinc/05/99/06/643059906.db2.gz BBIFRHVBOGVFSB-JTQLQIEISA-N 1 2 225.292 0.733 10 0 BCAELO CC(=O)[C@@H]1CCC[N@H+](CCS(C)(=O)=O)C1 ZINC000082644545 643358960 /nfs/dbraw/zinc/35/89/60/643358960.db2.gz XVWDTFWWWIUIBY-SNVBAGLBSA-N 1 2 233.333 0.332 10 0 BCAELO CC(=O)[C@@H]1CCC[N@@H+](CCS(C)(=O)=O)C1 ZINC000082644545 643358963 /nfs/dbraw/zinc/35/89/63/643358963.db2.gz XVWDTFWWWIUIBY-SNVBAGLBSA-N 1 2 233.333 0.332 10 0 BCAELO C[NH2+][C@@](C)(C[C@H](C)n1cccn1)C(=O)OC ZINC000082800420 643382897 /nfs/dbraw/zinc/38/28/97/643382897.db2.gz HTSMZGFSCZHFHN-ONGXEEELSA-N 1 2 225.292 0.985 10 0 BCAELO COc1ccc([C@@H]([NH3+])C(F)(F)CO)cn1 ZINC000095682622 644765731 /nfs/dbraw/zinc/76/57/31/644765731.db2.gz NMJFHSWBRKTHQM-MRVPVSSYSA-N 1 2 218.203 0.718 10 0 BCAELO CCCn1cc([C@H](C)[NH2+][C@@H]2CCNC2=O)nn1 ZINC000715958230 712545392 /nfs/dbraw/zinc/54/53/92/712545392.db2.gz MAVGKKZYAHALRH-DTWKUNHWSA-N 1 2 237.307 0.227 10 0 BCAELO CNc1cc(N2CCn3ccnc3C2)nc[nH+]1 ZINC000133136832 710967783 /nfs/dbraw/zinc/96/77/83/710967783.db2.gz ODBKYQVLYVDPID-UHFFFAOYSA-N 1 2 230.275 0.735 10 0 BCAELO Cn1c2ccccc2[nH+]c1N[C@@H]1CNOC1 ZINC000722473212 711758389 /nfs/dbraw/zinc/75/83/89/711758389.db2.gz VDNUNSVQBVFEFF-MRVPVSSYSA-N 1 2 218.260 0.889 10 0 BCAELO CNc1cc(N[C@@H]2CCOC[C@@H]2O)nc[nH+]1 ZINC000707062273 712164669 /nfs/dbraw/zinc/16/46/69/712164669.db2.gz JOZQYVVOSJBZDT-SFYZADRCSA-N 1 2 224.264 0.080 10 0 BCAELO 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C[C@@H]1C[N@@H+](Cc2cnsn2)C[C@H]1CO ZINC000708686724 712196876 /nfs/dbraw/zinc/19/68/76/712196876.db2.gz MHRKLCSQZHDWRL-SFYZADRCSA-N 1 2 213.306 0.598 10 0 BCAELO Cc1[nH]c(CN(C)[C@@H](C)C(N)=O)[nH+]c1C ZINC000711158204 712286907 /nfs/dbraw/zinc/28/69/07/712286907.db2.gz UFHDZOCQWAKFTF-QMMMGPOBSA-N 1 2 210.281 0.332 10 0 BCAELO C=Cn1cc(C[NH2+][C@H](C)c2cn(C)nn2)cn1 ZINC000720584263 712854774 /nfs/dbraw/zinc/85/47/74/712854774.db2.gz POPUUXZQKZFLCT-SECBINFHSA-N 1 2 232.291 0.963 10 0 BCAELO C[C@@H]([NH2+]CC(=O)N(C)C1CC1)c1cn(C)nn1 ZINC000720596603 712856252 /nfs/dbraw/zinc/85/62/52/712856252.db2.gz RZHBKHZREREEHC-MRVPVSSYSA-N 1 2 237.307 0.087 10 0 BCAELO CC[C@@H](C)NC(=O)C[NH2+][C@H](C)c1cn(C)nn1 ZINC000720594147 712856418 /nfs/dbraw/zinc/85/64/18/712856418.db2.gz CVLDHNLDQNRSJD-RKDXNWHRSA-N 1 2 239.323 0.380 10 0 BCAELO CNc1cc(N[C@@H](C)c2cn(C)nn2)nc[nH+]1 ZINC000720609189 712858468 /nfs/dbraw/zinc/85/84/68/712858468.db2.gz FXFKRZWMALTMFE-ZETCQYMHSA-N 1 2 233.279 0.820 10 0 BCAELO CNc1cc(N[C@@H](C)c2cn(C)nn2)[nH+]cn1 ZINC000720609189 712858469 /nfs/dbraw/zinc/85/84/69/712858469.db2.gz FXFKRZWMALTMFE-ZETCQYMHSA-N 1 2 233.279 0.820 10 0 BCAELO CCC[C@@H]([NH3+])c1n[nH]nc1C(=O)OCC ZINC000685953467 538898325 /nfs/dbraw/zinc/89/83/25/538898325.db2.gz KOZDFNJKOKDAFR-ZCFIWIBFSA-N 1 2 212.253 0.781 10 0 BCAELO NCC(F)(F)C[N@@H+]1C[C@@H]2CSC[C@@H]2C1 ZINC000685956847 538901206 /nfs/dbraw/zinc/90/12/06/538901206.db2.gz LHMZMHBGTSAMLX-OCAPTIKFSA-N 1 2 222.304 0.875 10 0 BCAELO NCC(F)(F)C[N@H+]1C[C@@H]2CSC[C@@H]2C1 ZINC000685956847 538901208 /nfs/dbraw/zinc/90/12/08/538901208.db2.gz LHMZMHBGTSAMLX-OCAPTIKFSA-N 1 2 222.304 0.875 10 0 BCAELO CCOC(=O)C(F)(F)C[NH2+][C@H](C)CO ZINC000685957668 538905150 /nfs/dbraw/zinc/90/51/50/538905150.db2.gz XLDSZVLABVADNL-ZCFIWIBFSA-N 1 2 211.208 0.155 10 0 BCAELO Nc1cn(CC(=O)NC2CCCC2)c[nH+]1 ZINC000685964211 538911191 /nfs/dbraw/zinc/91/11/91/538911191.db2.gz OQFLGHPGGHKMOH-UHFFFAOYSA-N 1 2 208.265 0.524 10 0 BCAELO C[N@@H+]1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000082610479 398146494 /nfs/dbraw/zinc/14/64/94/398146494.db2.gz DDCAYJWBQAIFSR-VIFPVBQESA-N 1 2 230.308 0.842 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000082610479 398146495 /nfs/dbraw/zinc/14/64/95/398146495.db2.gz DDCAYJWBQAIFSR-VIFPVBQESA-N 1 2 230.308 0.842 10 0 BCAELO Cc1cc(C[NH2+]Cc2cn(C)nn2)on1 ZINC000054861064 178027611 /nfs/dbraw/zinc/02/76/11/178027611.db2.gz ZONBFJCYTACRKR-UHFFFAOYSA-N 1 2 207.237 0.401 10 0 BCAELO CC[C@H]1C[N@H+](Cc2nnnn2C(C)C)C[C@@H]1O ZINC000341031582 398183376 /nfs/dbraw/zinc/18/33/76/398183376.db2.gz WHRWKFBAZOYCOC-UWVGGRQHSA-N 1 2 239.323 0.457 10 0 BCAELO CC[C@H]1C[N@@H+](Cc2nnnn2C(C)C)C[C@@H]1O ZINC000341031582 398183380 /nfs/dbraw/zinc/18/33/80/398183380.db2.gz WHRWKFBAZOYCOC-UWVGGRQHSA-N 1 2 239.323 0.457 10 0 BCAELO [NH3+]C1(CNC(=O)C(F)(F)F)CCOCC1 ZINC000575517719 398177304 /nfs/dbraw/zinc/17/73/04/398177304.db2.gz IAMRCSYAAJMADT-UHFFFAOYSA-N 1 2 226.198 0.173 10 0 BCAELO CC(C)(C)OC(=O)[C@H]([NH3+])[C@@H](O)c1ccccn1 ZINC000536961324 398200098 /nfs/dbraw/zinc/20/00/98/398200098.db2.gz XEIRTYBZMYPEFN-ZJUUUORDSA-N 1 2 238.287 0.784 10 0 BCAELO C[C@H]([C@@H]([NH3+])c1ccco1)S(C)(=O)=O ZINC000167677065 346835292 /nfs/dbraw/zinc/83/52/92/346835292.db2.gz YGEWJPULGFTJHO-HTRCEHHLSA-N 1 2 203.263 0.713 10 0 BCAELO CCC(CC)NC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000104778443 168379473 /nfs/dbraw/zinc/37/94/73/168379473.db2.gz BUUNVZOUBUWUKH-NSHDSACASA-N 1 2 243.351 0.805 10 0 BCAELO CCC(CC)NC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000104778443 168379477 /nfs/dbraw/zinc/37/94/77/168379477.db2.gz BUUNVZOUBUWUKH-NSHDSACASA-N 1 2 243.351 0.805 10 0 BCAELO C[C@@H]1C(=O)NCCCN1Cc1[nH+]ccn1C ZINC000189105193 346859406 /nfs/dbraw/zinc/85/94/06/346859406.db2.gz OJCKBHVWATUTLQ-SECBINFHSA-N 1 2 222.292 0.131 10 0 BCAELO COC(=O)[C@@H]1C(=O)CC(C)(C)[NH2+]C1(C)C ZINC000035645954 342803582 /nfs/dbraw/zinc/80/35/82/342803582.db2.gz FZQMQLOFIFWFQC-QMMMGPOBSA-N 1 2 213.277 0.895 10 0 in-vitro 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Cc1ccc(N)c(N2CC[NH+](CC(N)=O)CC2)c1 ZINC000141442020 343095242 /nfs/dbraw/zinc/09/52/42/343095242.db2.gz QIOCAZRSKGVAQH-UHFFFAOYSA-N 1 2 248.330 0.185 10 0 BCAELO COc1c(N)[nH+]cnc1N1CC[C@H](CCO)C1 ZINC000125649751 343173991 /nfs/dbraw/zinc/17/39/91/343173991.db2.gz ZLHAKBYFJKCBTD-MRVPVSSYSA-N 1 2 238.291 0.276 10 0 BCAELO COc1c(N)nc[nH+]c1N1CC[C@H](CCO)C1 ZINC000125649751 343173993 /nfs/dbraw/zinc/17/39/93/343173993.db2.gz ZLHAKBYFJKCBTD-MRVPVSSYSA-N 1 2 238.291 0.276 10 0 BCAELO Cc1nc(Cl)[nH+]c(NN(C)C)c1N ZINC000234248749 343380266 /nfs/dbraw/zinc/38/02/66/343380266.db2.gz AVFLRKJMBYZIFB-UHFFFAOYSA-N 1 2 201.661 0.909 10 0 BCAELO CC1(C)C[NH2+]C[C@H]1NC(=O)C(F)(F)F ZINC000039109037 343384879 /nfs/dbraw/zinc/38/48/79/343384879.db2.gz LZTJSJKRAVATFJ-RXMQYKEDSA-N 1 2 210.199 0.663 10 0 BCAELO COC(=O)C/C=C/[C@H](C)[NH+]1CCOCC1 ZINC000039242500 343387287 /nfs/dbraw/zinc/38/72/87/343387287.db2.gz XPBIOJTYNQOQBS-FSIBCCDJSA-N 1 2 213.277 0.826 10 0 BCAELO CC[N@@H+]1CCO[C@@H](CNc2nc(C)ns2)C1 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FSTHOBCIJOEBNU-VGMNWLOBSA-N 1 2 201.266 0.705 10 0 BCAELO [NH3+]CC[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000037712635 181397309 /nfs/dbraw/zinc/39/73/09/181397309.db2.gz VFJCDKFMPLAYHY-UHFFFAOYSA-N 1 2 208.261 0.506 10 0 BCAELO C[C@H]1C[N@H+](Cc2nncn2C)CCS1 ZINC000171686292 365225026 /nfs/dbraw/zinc/22/50/26/365225026.db2.gz JDACSDVNGDSUNT-QMMMGPOBSA-N 1 2 212.322 0.752 10 0 BCAELO C[C@H]1C[N@@H+](Cc2nncn2C)CCS1 ZINC000171686292 365225030 /nfs/dbraw/zinc/22/50/30/365225030.db2.gz JDACSDVNGDSUNT-QMMMGPOBSA-N 1 2 212.322 0.752 10 0 BCAELO COc1ccc(N2CC[NH2+]CC2=O)cn1 ZINC000116588265 370807255 /nfs/dbraw/zinc/80/72/55/370807255.db2.gz ICVGHNRBRGHOSO-UHFFFAOYSA-N 1 2 207.233 0.026 10 0 BCAELO CO[C@H](C)c1nsc(N[C@H](C)[C@@H](C)[NH3+])n1 ZINC000381729728 367451864 /nfs/dbraw/zinc/45/18/64/367451864.db2.gz KUNLIXQFVIKBLA-FSDSQADBSA-N 1 2 230.337 0.815 10 0 BCAELO COc1cccc([C@H]2[NH2+]C[C@H](C)NC2=O)c1 ZINC000212020973 368398162 /nfs/dbraw/zinc/39/81/62/368398162.db2.gz OIBOEJHWWZSLCV-GZMMTYOYSA-N 1 2 220.272 0.844 10 0 BCAELO COc1cccc([C@H]2[NH2+]C[C@@H](C)NC2=O)c1 ZINC000212020910 368398224 /nfs/dbraw/zinc/39/82/24/368398224.db2.gz OIBOEJHWWZSLCV-LDYMZIIASA-N 1 2 220.272 0.844 10 0 BCAELO CCN1CCO[C@@H](C[NH2+]Cc2ncc[nH]2)C1 ZINC000123030653 369142998 /nfs/dbraw/zinc/14/29/98/369142998.db2.gz QECWKPMCABALRW-JTQLQIEISA-N 1 2 224.308 0.220 10 0 BCAELO N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCCCC1 ZINC000054492876 181656027 /nfs/dbraw/zinc/65/60/27/181656027.db2.gz IZMJVWIVOVNJBH-WDEREUQCSA-N 1 2 246.376 0.377 10 0 BCAELO [NH3+][C@H]1CCC(=O)N(Cc2ccncc2)C1=O ZINC000031992862 181638181 /nfs/dbraw/zinc/63/81/81/181638181.db2.gz NXUJUKZOJMULHD-VIFPVBQESA-N 1 2 219.244 0.058 10 0 BCAELO CC(C)[C@H]1C[NH2+]C[C@@H](C)CS1(=O)=O ZINC000132399761 371807738 /nfs/dbraw/zinc/80/77/38/371807738.db2.gz HMNYUPULRATHDT-RKDXNWHRSA-N 1 2 205.323 0.665 10 0 BCAELO CC(C)[C@H]1C[NH2+]CC[C@H](C)S1(=O)=O ZINC000132402428 371809229 /nfs/dbraw/zinc/80/92/29/371809229.db2.gz DHRVPXVVEPLKIB-DTWKUNHWSA-N 1 2 205.323 0.808 10 0 BCAELO C[NH2+][C@H](c1csnn1)c1ccnn1C ZINC000163009068 371910083 /nfs/dbraw/zinc/91/00/83/371910083.db2.gz VITSWTIMRFIQRM-MRVPVSSYSA-N 1 2 209.278 0.580 10 0 BCAELO C[C@H](CNc1cc(N)nc[nH+]1)[S@@](C)=O ZINC000228674783 372067545 /nfs/dbraw/zinc/06/75/45/372067545.db2.gz YJHMCKVMTRPASY-RWBAJPLHSA-N 1 2 214.294 0.238 10 0 BCAELO CCCNC1=[NH+][C@@]2(CCSC2)C(=O)N1 ZINC000133633192 372082895 /nfs/dbraw/zinc/08/28/95/372082895.db2.gz SYFIPLCFVWGDMY-SECBINFHSA-N 1 2 213.306 0.348 10 0 BCAELO C[NH+](C)Cc1cc(F)ccc1S(N)(=O)=O ZINC000133937927 372135913 /nfs/dbraw/zinc/13/59/13/372135913.db2.gz PGMLNTWLDRVVNN-UHFFFAOYSA-N 1 2 232.280 0.535 10 0 BCAELO COCc1nc(C[NH2+][C@@H]2COC[C@@H]2O)cs1 ZINC000631200118 372231529 /nfs/dbraw/zinc/23/15/29/372231529.db2.gz DCKHNNPMYBXZMP-BDAKNGLRSA-N 1 2 244.316 0.139 10 0 BCAELO C[C@@H]([NH3+])c1csc(NS(C)(=O)=O)n1 ZINC000070885529 374224059 /nfs/dbraw/zinc/22/40/59/374224059.db2.gz MYIHVDNYVFOXRP-SCSAIBSYSA-N 1 2 221.307 0.534 10 0 BCAELO CN(C(=O)NC[C@@H]1C[N@H+](C)CCO1)C1CCC1 ZINC000174748280 374258555 /nfs/dbraw/zinc/25/85/55/374258555.db2.gz XPMHXCJNUVGOCZ-LLVKDONJSA-N 1 2 241.335 0.511 10 0 BCAELO CN(C(=O)NC[C@@H]1C[N@@H+](C)CCO1)C1CCC1 ZINC000174748280 374258563 /nfs/dbraw/zinc/25/85/63/374258563.db2.gz XPMHXCJNUVGOCZ-LLVKDONJSA-N 1 2 241.335 0.511 10 0 BCAELO O=C([O-])c1cc(N2CCC[NH2+]CC2)cc[nH+]1 ZINC000042420251 182556154 /nfs/dbraw/zinc/55/61/54/182556154.db2.gz HYGYADWOIGMYNY-UHFFFAOYSA-N 1 2 221.260 0.580 10 0 BCAELO O=C1NCC[NH2+][C@@H]1Cc1ccc(F)c(F)c1 ZINC000071532746 182804582 /nfs/dbraw/zinc/80/45/82/182804582.db2.gz WPDAGQLPGADNAP-SNVBAGLBSA-N 1 2 226.226 0.595 10 0 BCAELO OCCNc1nc(Cl)nc(-n2cc[nH+]c2)n1 ZINC000061535856 183080750 /nfs/dbraw/zinc/08/07/50/183080750.db2.gz JONNGIIRHZAVHK-UHFFFAOYSA-N 1 2 240.654 0.115 10 0 BCAELO OC[C@@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1 ZINC000039410250 183113209 /nfs/dbraw/zinc/11/32/09/183113209.db2.gz QITBVXNICZOICT-SNVBAGLBSA-N 1 2 234.255 0.809 10 0 BCAELO 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COC(=O)N1CC[NH2+][C@H](c2ccnc(N)c2)C1 ZINC000616632681 411261366 /nfs/dbraw/zinc/26/13/66/411261366.db2.gz UVPFQFABOWNHPW-VIFPVBQESA-N 1 2 236.275 0.377 10 0 BCAELO COC(=O)c1cn(C)nc1C[NH+]1CCCC1 ZINC000575441383 411298154 /nfs/dbraw/zinc/29/81/54/411298154.db2.gz KIYYBIZKONQBMS-UHFFFAOYSA-N 1 2 223.276 0.803 10 0 BCAELO CCC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000046269903 168229778 /nfs/dbraw/zinc/22/97/78/168229778.db2.gz FWJHTHLWWLWCAU-SECBINFHSA-N 1 2 200.282 0.233 10 0 BCAELO CCC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000046269904 168231690 /nfs/dbraw/zinc/23/16/90/168231690.db2.gz FWJHTHLWWLWCAU-VIFPVBQESA-N 1 2 200.282 0.233 10 0 BCAELO COC(=O)N1CCCOC[C@@H]1c1c[nH+]c[nH]1 ZINC000616648189 411410988 /nfs/dbraw/zinc/41/09/88/411410988.db2.gz RPAZPIFKPCDCKG-SECBINFHSA-N 1 2 225.248 0.940 10 0 BCAELO COC(=O)N1CCCOC[C@@H]1c1c[nH]c[nH+]1 ZINC000616648189 411410991 /nfs/dbraw/zinc/41/09/91/411410991.db2.gz RPAZPIFKPCDCKG-SECBINFHSA-N 1 2 225.248 0.940 10 0 BCAELO C[C@@]1(C(=O)[O-])CCC[N@@H+]1CCn1cc[nH+]c1 ZINC000070618113 411431328 /nfs/dbraw/zinc/43/13/28/411431328.db2.gz BUACWKCNBYPRJA-NSHDSACASA-N 1 2 223.276 0.822 10 0 BCAELO C[C@@]1(C(=O)[O-])CCC[N@H+]1CCn1cc[nH+]c1 ZINC000070618113 411431331 /nfs/dbraw/zinc/43/13/31/411431331.db2.gz BUACWKCNBYPRJA-NSHDSACASA-N 1 2 223.276 0.822 10 0 BCAELO CCNS(=O)(=O)Cc1[nH+]ccn1C(C)C ZINC000095091690 170132702 /nfs/dbraw/zinc/13/27/02/170132702.db2.gz OKSSFCOYKOHYBX-UHFFFAOYSA-N 1 2 231.321 0.903 10 0 BCAELO CCNS(=O)(=O)Cc1[nH+]ccn1CC ZINC000095091692 170133108 /nfs/dbraw/zinc/13/31/08/170133108.db2.gz JNZIDPJDZPDOFQ-UHFFFAOYSA-N 1 2 217.294 0.342 10 0 BCAELO CCNS(=O)(=O)[C@H](C)c1[nH+]ccn1CC ZINC000095091587 170135932 /nfs/dbraw/zinc/13/59/32/170135932.db2.gz PTDZVVSOSHFSJZ-MRVPVSSYSA-N 1 2 231.321 0.903 10 0 BCAELO CC[NH2+][C@@H](c1cncnc1)c1ncccn1 ZINC000052887245 170149675 /nfs/dbraw/zinc/14/96/75/170149675.db2.gz ZYPPUFYTKYOIAE-JTQLQIEISA-N 1 2 215.260 0.966 10 0 BCAELO CC[NH2+][C@H](c1cncnc1)c1ncccn1 ZINC000052887246 170165084 /nfs/dbraw/zinc/16/50/84/170165084.db2.gz ZYPPUFYTKYOIAE-SNVBAGLBSA-N 1 2 215.260 0.966 10 0 BCAELO CCOC(=O)C[N@H+](C)C[C@@H]1CCOCO1 ZINC000050067054 170214598 /nfs/dbraw/zinc/21/45/98/170214598.db2.gz ZSZMDKGSTBTOFM-VIFPVBQESA-N 1 2 217.265 0.244 10 0 BCAELO CCOC(=O)C[N@@H+](C)C[C@@H]1CCOCO1 ZINC000050067054 170214599 /nfs/dbraw/zinc/21/45/99/170214599.db2.gz ZSZMDKGSTBTOFM-VIFPVBQESA-N 1 2 217.265 0.244 10 0 BCAELO CCOC(=O)[C@@H](CCOC1CCOCC1)[NH2+]C ZINC000062541974 170251403 /nfs/dbraw/zinc/25/14/03/170251403.db2.gz AVWBDIKMZLHODX-LLVKDONJSA-N 1 2 245.319 0.723 10 0 BCAELO CCOC(=O)[C@@H](CCOC[C@@H]1CCCO1)[NH2+]C ZINC000062543491 170251498 /nfs/dbraw/zinc/25/14/98/170251498.db2.gz WQUUYLOZGXNHDV-WDEREUQCSA-N 1 2 245.319 0.723 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])Cc1cscn1 ZINC000044341666 170253774 /nfs/dbraw/zinc/25/37/74/170253774.db2.gz QNBNAJQUNMOHST-ZETCQYMHSA-N 1 2 200.263 0.576 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])Cc1csc(C)n1 ZINC000044361774 170253914 /nfs/dbraw/zinc/25/39/14/170253914.db2.gz OHXGLUNAKPUINT-QMMMGPOBSA-N 1 2 214.290 0.884 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])Cc1cccc(OC)n1 ZINC000084582119 170254229 /nfs/dbraw/zinc/25/42/29/170254229.db2.gz WZJOCVWUSKJUML-VIFPVBQESA-N 1 2 224.260 0.523 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])Cc1nccs1 ZINC000044340971 170254245 /nfs/dbraw/zinc/25/42/45/170254245.db2.gz RZQBNUFPRVVUDR-LURJTMIESA-N 1 2 200.263 0.576 10 0 BCAELO CCOC(=O)[C@H](C)[NH2+]C[C@@H](O)COC(C)(C)C ZINC000049373505 170267892 /nfs/dbraw/zinc/26/78/92/170267892.db2.gz QMJRFJMRGDGGRT-VHSXEESVSA-N 1 2 247.335 0.704 10 0 BCAELO CCOC(=O)[C@H](C)[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000309972678 170268044 /nfs/dbraw/zinc/26/80/44/170268044.db2.gz QHPXDAGRYHXJFC-HRDYMLBCSA-N 1 2 228.292 0.195 10 0 BCAELO CCOC(=O)[C@H]([NH3+])Cc1ccnc(C)n1 ZINC000061892986 170274743 /nfs/dbraw/zinc/27/47/43/170274743.db2.gz IHUPXPRCCCLNFL-SECBINFHSA-N 1 2 209.249 0.218 10 0 BCAELO CCOC(=O)[C@H]([NH3+])Cc1cccc(OC)n1 ZINC000084582118 170274905 /nfs/dbraw/zinc/27/49/05/170274905.db2.gz WZJOCVWUSKJUML-SECBINFHSA-N 1 2 224.260 0.523 10 0 BCAELO OC[C@H]1COCC[N@@H+]1CCOCC1CCC1 ZINC000661561064 411802572 /nfs/dbraw/zinc/80/25/72/411802572.db2.gz KHRMAGXTLBBTOK-LBPRGKRZSA-N 1 2 229.320 0.496 10 0 BCAELO OC[C@H]1COCC[N@H+]1CCOCC1CCC1 ZINC000661561064 411802575 /nfs/dbraw/zinc/80/25/75/411802575.db2.gz KHRMAGXTLBBTOK-LBPRGKRZSA-N 1 2 229.320 0.496 10 0 BCAELO OC[C@H]1COCC[N@@H+]1CCOC1CCC1 ZINC000661561338 411802880 /nfs/dbraw/zinc/80/28/80/411802880.db2.gz HYRPMWPURQQYJR-JTQLQIEISA-N 1 2 215.293 0.249 10 0 BCAELO OC[C@H]1COCC[N@H+]1CCOC1CCC1 ZINC000661561338 411802882 /nfs/dbraw/zinc/80/28/82/411802882.db2.gz HYRPMWPURQQYJR-JTQLQIEISA-N 1 2 215.293 0.249 10 0 BCAELO CC(=O)N1CCOCC[C@@H]1c1cc[nH+]c(N)c1 ZINC000616657846 411854820 /nfs/dbraw/zinc/85/48/20/411854820.db2.gz RFSFEDZTNMHZFJ-LLVKDONJSA-N 1 2 235.287 0.974 10 0 BCAELO CC(=O)N1CC[C@H](c2cc[nH+]c(N)c2)C1 ZINC000616612129 411855119 /nfs/dbraw/zinc/85/51/19/411855119.db2.gz MKTNGYGHPVODKY-JTQLQIEISA-N 1 2 205.261 1.000 10 0 BCAELO CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1cccc[nH+]1 ZINC000664269235 411905592 /nfs/dbraw/zinc/90/55/92/411905592.db2.gz YHFXIAGRZBSMPM-RKDXNWHRSA-N 1 2 242.300 0.306 10 0 BCAELO CS(=O)(=O)N1CCC[C@@H]1c1ccc(N)[nH+]c1 ZINC000616633199 411870978 /nfs/dbraw/zinc/87/09/78/411870978.db2.gz KFHNYXMKTDFIDQ-SECBINFHSA-N 1 2 241.316 0.760 10 0 BCAELO NC(=O)N1CCC[C@H](c2cc[nH+]c(N)c2)C1 ZINC000616621609 411977241 /nfs/dbraw/zinc/97/72/41/411977241.db2.gz UJULBFJVZYWPIW-VIFPVBQESA-N 1 2 220.276 0.922 10 0 BCAELO Nc1cc([C@@H]2C[NH2+]CCN2C(=O)[O-])cc[nH+]1 ZINC000616635538 411947157 /nfs/dbraw/zinc/94/71/57/411947157.db2.gz HCIXVZKYVQXRLQ-QMMMGPOBSA-N 1 2 222.248 0.288 10 0 BCAELO CC[C@@]1(C)NC(=O)N(Cc2ccc(N)[nH+]c2)C1=O ZINC000050829116 171208715 /nfs/dbraw/zinc/20/87/15/171208715.db2.gz IZGOVQILOXKWEL-GFCCVEGCSA-N 1 2 248.286 0.884 10 0 BCAELO CC[C@H](C(=O)OC)N1CCn2cc[nH+]c2C1 ZINC000357058480 171241706 /nfs/dbraw/zinc/24/17/06/171241706.db2.gz WTTGYSKGACWPQP-SECBINFHSA-N 1 2 223.276 0.650 10 0 BCAELO CC[C@H](C)N(C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000105281520 171303172 /nfs/dbraw/zinc/30/31/72/171303172.db2.gz AZUBYMREIDLBHC-QWRGUYRKSA-N 1 2 243.351 0.757 10 0 BCAELO CC[C@H](C)N(C)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000105281520 171303174 /nfs/dbraw/zinc/30/31/74/171303174.db2.gz AZUBYMREIDLBHC-QWRGUYRKSA-N 1 2 243.351 0.757 10 0 BCAELO CC[C@H](C)[N@H+](CCO)Cc1nnnn1C(C)C ZINC000336678116 171315870 /nfs/dbraw/zinc/31/58/70/171315870.db2.gz AHPQAEXQALILHN-JTQLQIEISA-N 1 2 241.339 0.847 10 0 BCAELO CC[C@H](C)[N@@H+](CCO)Cc1nnnn1C(C)C ZINC000336678116 171315872 /nfs/dbraw/zinc/31/58/72/171315872.db2.gz AHPQAEXQALILHN-JTQLQIEISA-N 1 2 241.339 0.847 10 0 BCAELO CC(C)c1nc(N[C@@H]2CC[S@](=O)C2)cc[nH+]1 ZINC000390504830 412324372 /nfs/dbraw/zinc/32/43/72/412324372.db2.gz WMQLRPWAAIOHMY-JDNHERCYSA-N 1 2 239.344 1.533 10 0 BCAELO CC(C)c1nc(N[C@H]2CC[S@@](=O)C2)cc[nH+]1 ZINC000390504833 412324523 /nfs/dbraw/zinc/32/45/23/412324523.db2.gz WMQLRPWAAIOHMY-FVMDXXJSSA-N 1 2 239.344 1.533 10 0 BCAELO CCn1cc([C@@H]2C[N@H+](CCCO)CCO2)cn1 ZINC000190778642 172196209 /nfs/dbraw/zinc/19/62/09/172196209.db2.gz BRGCEOLSLOZURB-LBPRGKRZSA-N 1 2 239.319 0.659 10 0 BCAELO CCn1cc([C@@H]2C[N@@H+](CCCO)CCO2)cn1 ZINC000190778642 172196211 /nfs/dbraw/zinc/19/62/11/172196211.db2.gz BRGCEOLSLOZURB-LBPRGKRZSA-N 1 2 239.319 0.659 10 0 BCAELO CCn1cc([C@H]2C[N@H+](CCO)CCO2)cn1 ZINC000190781970 172198943 /nfs/dbraw/zinc/19/89/43/172198943.db2.gz UEPKRXACCKVDAT-LLVKDONJSA-N 1 2 225.292 0.269 10 0 BCAELO CCn1cc([C@H]2C[N@@H+](CCO)CCO2)cn1 ZINC000190781970 172198945 /nfs/dbraw/zinc/19/89/45/172198945.db2.gz UEPKRXACCKVDAT-LLVKDONJSA-N 1 2 225.292 0.269 10 0 BCAELO CCn1cc[nH+]c1[C@H](C)S(=O)(=O)NC ZINC000095091267 172229800 /nfs/dbraw/zinc/22/98/00/172229800.db2.gz FOVLQNFPMWNBLB-ZETCQYMHSA-N 1 2 217.294 0.513 10 0 BCAELO CN(C)C(=O)CSc1ccc(N)[nH+]c1 ZINC000037192629 172373678 /nfs/dbraw/zinc/37/36/78/172373678.db2.gz LEVIIIWNBVSWGM-UHFFFAOYSA-N 1 2 211.290 0.844 10 0 BCAELO CN(CC1CC1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000104798457 173102297 /nfs/dbraw/zinc/10/22/97/173102297.db2.gz IZSGJNMZABPDJN-NSHDSACASA-N 1 2 241.335 0.368 10 0 BCAELO CN(CC1CC1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000104798457 173102299 /nfs/dbraw/zinc/10/22/99/173102299.db2.gz IZSGJNMZABPDJN-NSHDSACASA-N 1 2 241.335 0.368 10 0 BCAELO CN(C(=O)NC[C@@H]1C[N@H+](C)CCO1)C1CC1 ZINC000114959374 173107467 /nfs/dbraw/zinc/10/74/67/173107467.db2.gz MFPHNNPRBNYAGX-SNVBAGLBSA-N 1 2 227.308 0.121 10 0 BCAELO CN(C(=O)NC[C@@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000114959374 173107469 /nfs/dbraw/zinc/10/74/69/173107469.db2.gz MFPHNNPRBNYAGX-SNVBAGLBSA-N 1 2 227.308 0.121 10 0 BCAELO CNC(=O)C1CC[NH+](CC(=O)OC(C)C)CC1 ZINC000049956618 173224208 /nfs/dbraw/zinc/22/42/08/173224208.db2.gz DFEVFTRBCKDXKT-UHFFFAOYSA-N 1 2 242.319 0.396 10 0 BCAELO CNC(=O)[C@H]1C(NC)=C[NH+]=C[C@@H]1OC1CC1 ZINC000095730706 173305514 /nfs/dbraw/zinc/30/55/14/173305514.db2.gz DFDNKMADYFZPCU-UWVGGRQHSA-N 1 2 223.276 0.041 10 0 BCAELO CNC(=O)[C@H]1CCCN1c1ccc(N)c[nH+]1 ZINC000042393262 173307568 /nfs/dbraw/zinc/30/75/68/173307568.db2.gz XHQKUSOAYDOCSN-SECBINFHSA-N 1 2 220.276 0.379 10 0 BCAELO C[NH2+]CC1=NS(=O)(=O)c2ccccc2N1 ZINC000039095973 173338518 /nfs/dbraw/zinc/33/85/18/173338518.db2.gz MIYWZRKAJSDVTK-UHFFFAOYSA-N 1 2 225.273 0.419 10 0 BCAELO COC(=O)[C@H](C)NC1=[NH+]C[C@@H](C)S1 ZINC000049361068 173785837 /nfs/dbraw/zinc/78/58/37/173785837.db2.gz DECAGLRZAAURBH-RITPCOANSA-N 1 2 202.279 0.629 10 0 BCAELO COCC[N@H+](C)Cc1ncccc1C(=O)OC ZINC000304154141 174280799 /nfs/dbraw/zinc/28/07/99/174280799.db2.gz DTZYWGXRGFSHDQ-UHFFFAOYSA-N 1 2 238.287 0.946 10 0 BCAELO COCC[N@@H+](C)Cc1ncccc1C(=O)OC ZINC000304154141 174280800 /nfs/dbraw/zinc/28/08/00/174280800.db2.gz DTZYWGXRGFSHDQ-UHFFFAOYSA-N 1 2 238.287 0.946 10 0 BCAELO COCC[NH2+][C@@H]1CS(=O)(=O)c2ccccc21 ZINC000035687799 174339368 /nfs/dbraw/zinc/33/93/68/174339368.db2.gz IIFXHECHPRYDOS-SNVBAGLBSA-N 1 2 241.312 0.751 10 0 BCAELO COc1cc(OC)cc([C@@H]2[NH2+]CCNC2=O)c1 ZINC000051924996 175010876 /nfs/dbraw/zinc/01/08/76/175010876.db2.gz JPHBBDFLKAWBBD-NSHDSACASA-N 1 2 236.271 0.464 10 0 BCAELO COc1ccc(C[NH+]2CC(O)C2)cc1OC ZINC000034224359 175098397 /nfs/dbraw/zinc/09/83/97/175098397.db2.gz SRHGHULCANREJT-UHFFFAOYSA-N 1 2 223.272 0.880 10 0 BCAELO COc1ccc([C@H]2[NH2+]CCNC2=O)cc1 ZINC000084554314 175199419 /nfs/dbraw/zinc/19/94/19/175199419.db2.gz VTXPVECINSUFED-SNVBAGLBSA-N 1 2 206.245 0.456 10 0 BCAELO COc1cc[nH+]cc1CSC[C@@H](O)CO ZINC000286657733 175373706 /nfs/dbraw/zinc/37/37/06/175373706.db2.gz XILWNVQNAHGVNT-VIFPVBQESA-N 1 2 229.301 0.677 10 0 BCAELO C[C@@H]1CSC(NC(C)(C)C(N)=O)=[NH+]1 ZINC000045108752 176348894 /nfs/dbraw/zinc/34/88/94/176348894.db2.gz ANCCQCOBMFCPOQ-RXMQYKEDSA-N 1 2 201.295 0.331 10 0 BCAELO C[C@H](Nc1ccc(N)c[nH+]1)c1nn[nH]n1 ZINC000044925118 176934138 /nfs/dbraw/zinc/93/41/38/176934138.db2.gz DJYZJPKVSHUMQP-YFKPBYRVSA-N 1 2 205.225 0.350 10 0 BCAELO CCn1ccc(NC(=O)[C@H]2[NH2+]CCO[C@@H]2C)n1 ZINC000328456615 487689492 /nfs/dbraw/zinc/68/94/92/487689492.db2.gz IELHMXXJYGRNGH-SCZZXKLOSA-N 1 2 238.291 0.218 10 0 BCAELO C[C@H]1COC[C@H](C)[NH+]1CC(=O)N1CCCC1 ZINC000133174214 325275270 /nfs/dbraw/zinc/27/52/70/325275270.db2.gz BUOBRNCVSGYMIR-QWRGUYRKSA-N 1 2 226.320 0.718 10 0 BCAELO COC(=O)[C@H]1CCCC[N@@H+]1C[C@H]1CNC(=O)O1 ZINC000157262184 326264863 /nfs/dbraw/zinc/26/48/63/326264863.db2.gz BLLYDFWIFHUACK-RKDXNWHRSA-N 1 2 242.275 0.122 10 0 BCAELO COC(=O)[C@H]1CCCC[N@H+]1C[C@H]1CNC(=O)O1 ZINC000157262184 326264864 /nfs/dbraw/zinc/26/48/64/326264864.db2.gz BLLYDFWIFHUACK-RKDXNWHRSA-N 1 2 242.275 0.122 10 0 BCAELO C[C@@H]1C[C@@H](NC(=O)[C@@H]2CC(F)(F)C[NH2+]2)CO1 ZINC000568634278 326369828 /nfs/dbraw/zinc/36/98/28/326369828.db2.gz FTPXIFQACPLBEK-PRJMDXOYSA-N 1 2 234.246 0.277 10 0 BCAELO CSCCNc1ncnc2c1C[N@H+](C)CC2 ZINC000381571960 487999999 /nfs/dbraw/zinc/99/99/99/487999999.db2.gz XRRROYYZDSPOGP-UHFFFAOYSA-N 1 2 238.360 1.239 10 0 BCAELO CSCCNc1ncnc2c1C[N@@H+](C)CC2 ZINC000381571960 488000002 /nfs/dbraw/zinc/00/00/02/488000002.db2.gz XRRROYYZDSPOGP-UHFFFAOYSA-N 1 2 238.360 1.239 10 0 BCAELO CC(C)[C@H]([NH2+]CCC(N)=O)C(=O)OC(C)(C)C ZINC000065748492 488014076 /nfs/dbraw/zinc/01/40/76/488014076.db2.gz XVZGFLXDPWEXRA-JTQLQIEISA-N 1 2 244.335 0.818 10 0 in-vitro BCAELO CCCCOCC[N@@H+]1CCOC[C@@H]1CO ZINC000159256388 488016775 /nfs/dbraw/zinc/01/67/75/488016775.db2.gz GBKMFIKCQJDGJP-NSHDSACASA-N 1 2 217.309 0.496 10 0 BCAELO CCCCOCC[N@H+]1CCOC[C@@H]1CO ZINC000159256388 488016777 /nfs/dbraw/zinc/01/67/77/488016777.db2.gz GBKMFIKCQJDGJP-NSHDSACASA-N 1 2 217.309 0.496 10 0 BCAELO Cc1cccc(C[N@@H+]2CCOC[C@H]2CO)n1 ZINC000159282400 488019821 /nfs/dbraw/zinc/01/98/21/488019821.db2.gz BNMQSVKWKQQTKV-GFCCVEGCSA-N 1 2 222.288 0.583 10 0 BCAELO Cc1cccc(C[N@H+]2CCOC[C@H]2CO)n1 ZINC000159282400 488019825 /nfs/dbraw/zinc/01/98/25/488019825.db2.gz BNMQSVKWKQQTKV-GFCCVEGCSA-N 1 2 222.288 0.583 10 0 BCAELO CC(C)CC(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000074774525 488022083 /nfs/dbraw/zinc/02/20/83/488022083.db2.gz HAXWWXIUPNCCTR-NSHDSACASA-N 1 2 228.336 0.822 10 0 BCAELO CC(C)CC(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000074774525 488022085 /nfs/dbraw/zinc/02/20/85/488022085.db2.gz HAXWWXIUPNCCTR-NSHDSACASA-N 1 2 228.336 0.822 10 0 BCAELO COc1c(N)[nH+]cnc1N1C[C@@H](C)C[C@H](O)C1 ZINC000401609517 488042188 /nfs/dbraw/zinc/04/21/88/488042188.db2.gz LSTRGSZIIBCIFJ-YUMQZZPRSA-N 1 2 238.291 0.275 10 0 BCAELO COc1c(N)nc[nH+]c1N1C[C@@H](C)C[C@H](O)C1 ZINC000401609517 488042191 /nfs/dbraw/zinc/04/21/91/488042191.db2.gz LSTRGSZIIBCIFJ-YUMQZZPRSA-N 1 2 238.291 0.275 10 0 BCAELO O=C(c1ccc(=O)[nH]c1)N1CCn2cc[nH+]c2C1 ZINC000062320441 488066108 /nfs/dbraw/zinc/06/61/08/488066108.db2.gz HIJJCHYJTHSJRT-UHFFFAOYSA-N 1 2 244.254 0.227 10 0 BCAELO Cc1cccc(NC(=O)[C@@H]2COCC[NH2+]2)c1O ZINC000093654726 487481126 /nfs/dbraw/zinc/48/11/26/487481126.db2.gz GUHMISNTVVOFBW-JTQLQIEISA-N 1 2 236.271 0.628 10 0 BCAELO CC(C)n1ccnc1C[N@@H+]1C[C@@H](O)[C@H](CO)C1 ZINC000668235642 487513069 /nfs/dbraw/zinc/51/30/69/487513069.db2.gz PWMOHXHGIMFHGU-WDEREUQCSA-N 1 2 239.319 0.249 10 0 BCAELO CC(C)n1ccnc1C[N@H+]1C[C@@H](O)[C@H](CO)C1 ZINC000668235642 487513076 /nfs/dbraw/zinc/51/30/76/487513076.db2.gz PWMOHXHGIMFHGU-WDEREUQCSA-N 1 2 239.319 0.249 10 0 BCAELO COCCc1noc(C[NH2+][C@@H](C)COC)n1 ZINC000381464657 487508586 /nfs/dbraw/zinc/50/85/86/487508586.db2.gz MFOBYRPTOZGFTG-QMMMGPOBSA-N 1 2 229.280 0.383 10 0 BCAELO C[C@H]1CC[C@H](O)CN1C(=O)Cn1cc[nH+]c1 ZINC000399240861 488228610 /nfs/dbraw/zinc/22/86/10/488228610.db2.gz MIXCRUVPSDOJQR-UWVGGRQHSA-N 1 2 223.276 0.255 10 0 BCAELO C[C@H]1C[C@@H](O)C[N@H+](Cc2csnn2)C1 ZINC000306890405 490293204 /nfs/dbraw/zinc/29/32/04/490293204.db2.gz VDYGKOMFWJGKPQ-IONNQARKSA-N 1 2 213.306 0.741 10 0 BCAELO C[C@H]1C[C@@H](O)C[N@@H+](Cc2csnn2)C1 ZINC000306890405 490293209 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235.287 0.142 10 0 BCAELO C[N@H+]1CCO[C@@H](CNC(=O)c2ccccn2)C1 ZINC000074884830 359133646 /nfs/dbraw/zinc/13/36/46/359133646.db2.gz SQSMYBJTGIBOPD-JTQLQIEISA-N 1 2 235.287 0.142 10 0 BCAELO Cn1cc([C@@H]2CCC[N@@H+]2[C@H]2CCOC2=O)cn1 ZINC000247532912 359231910 /nfs/dbraw/zinc/23/19/10/359231910.db2.gz OJVFDJAZEDEMCJ-QWRGUYRKSA-N 1 2 235.287 0.873 10 0 BCAELO Cn1cc([C@@H]2CCC[N@H+]2[C@H]2CCOC2=O)cn1 ZINC000247532912 359231912 /nfs/dbraw/zinc/23/19/12/359231912.db2.gz OJVFDJAZEDEMCJ-QWRGUYRKSA-N 1 2 235.287 0.873 10 0 BCAELO C[NH+]1CC(NC(=O)c2cncc(Cl)n2)C1 ZINC000306217177 359330665 /nfs/dbraw/zinc/33/06/65/359330665.db2.gz QDOIRIBRSJXBRM-UHFFFAOYSA-N 1 2 226.667 0.174 10 0 BCAELO NC(=O)[C@H]1CSC[N@@H+]1C1CCCC1 ZINC000306452866 360034669 /nfs/dbraw/zinc/03/46/69/360034669.db2.gz XPCRLBOPUUFCBR-MRVPVSSYSA-N 1 2 200.307 0.789 10 0 BCAELO NC(=O)[C@H]1CSC[N@H+]1C1CCCC1 ZINC000306452866 360034674 /nfs/dbraw/zinc/03/46/74/360034674.db2.gz XPCRLBOPUUFCBR-MRVPVSSYSA-N 1 2 200.307 0.789 10 0 BCAELO CCCCCC[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000092230395 360157706 /nfs/dbraw/zinc/15/77/06/360157706.db2.gz IXJLSDLUJQRJRY-SNVBAGLBSA-N 1 2 214.309 0.753 10 0 BCAELO CCCCCC[N@H+]1CCOC[C@@H]1C(N)=O ZINC000092230395 360157710 /nfs/dbraw/zinc/15/77/10/360157710.db2.gz IXJLSDLUJQRJRY-SNVBAGLBSA-N 1 2 214.309 0.753 10 0 BCAELO O=C(Cn1cc[nH+]c1)N[C@@H]1CCCC[C@@H]1O ZINC000309376004 491147732 /nfs/dbraw/zinc/14/77/32/491147732.db2.gz QFFHKQMGNFXNBI-ZJUUUORDSA-N 1 2 223.276 0.303 10 0 BCAELO C[C@@H]1[NH2+][C@H](C)N([C@@H]2CCSC2)C1=O ZINC000231457751 360415311 /nfs/dbraw/zinc/41/53/11/360415311.db2.gz WZWOFYNQVBZNHI-BIIVOSGPSA-N 1 2 200.307 0.658 10 0 BCAELO CC[C@H]1[NH2+]CN([C@H]2CCSC2)C1=O ZINC000231468183 360432958 /nfs/dbraw/zinc/43/29/58/360432958.db2.gz XJRXWDDADSQZFI-JGVFFNPUSA-N 1 2 200.307 0.660 10 0 BCAELO NC(=S)c1cncc(-n2cc[nH+]c2)n1 ZINC000013000294 181321728 /nfs/dbraw/zinc/32/17/28/181321728.db2.gz AHFRTCGOSSPEJB-UHFFFAOYSA-N 1 2 205.246 0.297 10 0 BCAELO C[C@@H]1C[C@@H](NC(=O)C(F)(F)C[NH3+])[C@@H]1C ZINC000306629586 361299751 /nfs/dbraw/zinc/29/97/51/361299751.db2.gz KBONSXKXOHNKGU-FSDSQADBSA-N 1 2 206.236 0.741 10 0 BCAELO CC(C)n1nnnc1C[N@@H+]1CCC[C@H](O)[C@@H]1C ZINC000448549060 201215873 /nfs/dbraw/zinc/21/58/73/201215873.db2.gz JNAUBRLJONCGLS-UWVGGRQHSA-N 1 2 239.323 0.599 10 0 BCAELO CC(C)n1nnnc1C[N@H+]1CCC[C@H](O)[C@@H]1C ZINC000448549060 201215876 /nfs/dbraw/zinc/21/58/76/201215876.db2.gz JNAUBRLJONCGLS-UWVGGRQHSA-N 1 2 239.323 0.599 10 0 BCAELO [NH3+]C1CC[NH+](Cc2cc(C(=O)[O-])co2)CC1 ZINC000051330491 181345467 /nfs/dbraw/zinc/34/54/67/181345467.db2.gz PNQJDZQIWYRHJD-UHFFFAOYSA-N 1 2 224.260 0.901 10 0 BCAELO C[NH2+]CCOCCNc1nc(C(C)C)ns1 ZINC000630531785 364224578 /nfs/dbraw/zinc/22/45/78/364224578.db2.gz ZJSZIDOXDCIYAN-UHFFFAOYSA-N 1 2 244.364 0.731 10 0 BCAELO [NH3+]CCCCCNc1ccn(O)c(=O)n1 ZINC000049050580 181375395 /nfs/dbraw/zinc/37/53/95/181375395.db2.gz ZAPMQYOCCLDIJN-UHFFFAOYSA-N 1 2 212.253 0.022 10 0 BCAELO COC(=O)C[NH2+]C[C@]12CCC[C@H]1OCC2 ZINC000675054334 541434112 /nfs/dbraw/zinc/43/41/12/541434112.db2.gz GMTDNJIOFUMUGZ-MWLCHTKSSA-N 1 2 213.277 0.708 10 0 BCAELO OC1(C[NH2+]N2CCOCC2)CCCC1 ZINC000215085343 368941486 /nfs/dbraw/zinc/94/14/86/368941486.db2.gz CKTVXRFHNVEAAV-UHFFFAOYSA-N 1 2 200.282 0.128 10 0 BCAELO C[C@H](Cn1nn[nH]c1=S)[NH+]1CCCC1 ZINC000161439051 369087292 /nfs/dbraw/zinc/08/72/92/369087292.db2.gz WQFWUQWBSSSRPS-SSDOTTSWSA-N 1 2 213.310 0.446 10 0 BCAELO OCC[N@@H+]1CCOC[C@H]1c1ccccc1CO ZINC000616602679 369101215 /nfs/dbraw/zinc/10/12/15/369101215.db2.gz UADCGVVSWZTMGN-ZDUSSCGKSA-N 1 2 237.299 0.545 10 0 BCAELO OCC[N@H+]1CCOC[C@H]1c1ccccc1CO ZINC000616602679 369101218 /nfs/dbraw/zinc/10/12/18/369101218.db2.gz UADCGVVSWZTMGN-ZDUSSCGKSA-N 1 2 237.299 0.545 10 0 BCAELO C[N@@H+]1CCN(c2cccc(N)c2)C(=O)C1 ZINC000106884819 369214901 /nfs/dbraw/zinc/21/49/01/369214901.db2.gz FJCODNCRRVSOBW-UHFFFAOYSA-N 1 2 205.261 0.547 10 0 BCAELO C[N@H+]1CCN(c2cccc(N)c2)C(=O)C1 ZINC000106884819 369214905 /nfs/dbraw/zinc/21/49/05/369214905.db2.gz FJCODNCRRVSOBW-UHFFFAOYSA-N 1 2 205.261 0.547 10 0 BCAELO CC[C@H](C)[C@@H]1CS(=O)(=O)[C@@H](C)C[NH2+]1 ZINC000226417904 371664110 /nfs/dbraw/zinc/66/41/10/371664110.db2.gz DGAFWRAXFLSWQN-CIUDSAMLSA-N 1 2 205.323 0.808 10 0 BCAELO O=C(c1ccncc1F)[C@@H]1COCC[NH2+]1 ZINC000226431079 371667736 /nfs/dbraw/zinc/66/77/36/371667736.db2.gz HGJYYASFWWFKOD-VIFPVBQESA-N 1 2 210.208 0.392 10 0 BCAELO CC[C@@H]1CS(=O)(=O)[C@@H](C)[C@@H](CC)[NH2+]1 ZINC000227584084 371900227 /nfs/dbraw/zinc/90/02/27/371900227.db2.gz AKJDTBQCINBIDD-DJLDLDEBSA-N 1 2 205.323 0.950 10 0 BCAELO C[N@H+](CC(=O)[O-])[C@H]1CC[NH+]2CCCC[C@@H]12 ZINC000227926274 371958669 /nfs/dbraw/zinc/95/86/69/371958669.db2.gz BCZOKDFSIYPWAX-UWVGGRQHSA-N 1 2 212.293 0.630 10 0 BCAELO C[N@@H+](CC(=O)[O-])[C@H]1CC[NH+]2CCCC[C@@H]12 ZINC000227926274 371958675 /nfs/dbraw/zinc/95/86/75/371958675.db2.gz BCZOKDFSIYPWAX-UWVGGRQHSA-N 1 2 212.293 0.630 10 0 BCAELO C[NH+](CC(=O)[O-])[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000227926274 371958682 /nfs/dbraw/zinc/95/86/82/371958682.db2.gz BCZOKDFSIYPWAX-UWVGGRQHSA-N 1 2 212.293 0.630 10 0 BCAELO C[NH+](CC(=O)[O-])[C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000227926274 371958688 /nfs/dbraw/zinc/95/86/88/371958688.db2.gz BCZOKDFSIYPWAX-UWVGGRQHSA-N 1 2 212.293 0.630 10 0 BCAELO C[C@@H](CNc1cc(N)nc[nH+]1)[S@@](C)=O ZINC000228674772 372066948 /nfs/dbraw/zinc/06/69/48/372066948.db2.gz YJHMCKVMTRPASY-DXRPGJJCSA-N 1 2 214.294 0.238 10 0 BCAELO CCNC1=[NH+]C2(CCSCC2)C(=O)N1 ZINC000133582265 372077179 /nfs/dbraw/zinc/07/71/79/372077179.db2.gz WOPZZXKTMPFVCQ-UHFFFAOYSA-N 1 2 213.306 0.348 10 0 BCAELO O=C(c1cc[nH]c1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172749214 373063160 /nfs/dbraw/zinc/06/31/60/373063160.db2.gz FGSVWSJHGLWQMU-LBPRGKRZSA-N 1 2 249.314 0.561 10 0 BCAELO C[NH2+][C@@]1(C(=O)OC)CCOC(C)(C)C1 ZINC000069543370 373446654 /nfs/dbraw/zinc/44/66/54/373446654.db2.gz ORUGXSRMXFJEEZ-JTQLQIEISA-N 1 2 201.266 0.707 10 0 BCAELO O=C(NCCC[NH+]1CC1)C(=O)Nc1ccccc1 ZINC000001756791 182167662 /nfs/dbraw/zinc/16/76/62/182167662.db2.gz DLVVCOBSIFYMLQ-UHFFFAOYSA-N 1 2 247.298 0.447 10 0 BCAELO O=S1(=O)CC[C@@H]([NH2+]Cc2nccs2)C1 ZINC000041012994 374046043 /nfs/dbraw/zinc/04/60/43/374046043.db2.gz TUUHMPSULLOAPC-SSDOTTSWSA-N 1 2 232.330 0.420 10 0 BCAELO CC[C@@]1(C)CSC(NCC(N)=O)=[NH+]1 ZINC000070890094 374224576 /nfs/dbraw/zinc/22/45/76/374224576.db2.gz ABDQIZUHBRYZCX-QMMMGPOBSA-N 1 2 201.295 0.333 10 0 BCAELO CCOC(=O)[C@H](C)[NH2+]C[C@H](O)C1CC1 ZINC000070917300 170267501 /nfs/dbraw/zinc/26/75/01/170267501.db2.gz RHOAHXGDOVNKCR-CBAPKCEASA-N 1 2 201.266 0.299 10 0 BCAELO CCOCCOCC[C@@H]([NH2+]C1CC1)C(=O)OC ZINC000062543705 170419344 /nfs/dbraw/zinc/41/93/44/170419344.db2.gz CLCUNCLMAOEBHB-LLVKDONJSA-N 1 2 245.319 0.723 10 0 BCAELO OC[C@@H]([NH2+]Cc1cnn[nH]1)c1ccccc1 ZINC000284001526 183109875 /nfs/dbraw/zinc/10/98/75/183109875.db2.gz NGAOLHDNLQSMEO-LLVKDONJSA-N 1 2 218.260 0.628 10 0 BCAELO OC[C@@H]1C[N@H+](CCOCC2CC2)CCO1 ZINC000336646279 183126766 /nfs/dbraw/zinc/12/67/66/183126766.db2.gz KBMWKRCLMDWUFD-NSHDSACASA-N 1 2 215.293 0.106 10 0 BCAELO OC[C@@H]1C[N@@H+](CCOCC2CC2)CCO1 ZINC000336646279 183126768 /nfs/dbraw/zinc/12/67/68/183126768.db2.gz KBMWKRCLMDWUFD-NSHDSACASA-N 1 2 215.293 0.106 10 0 BCAELO O[C@H]1c2ccccc2OC[C@@H]1[NH+]1CCOCC1 ZINC000044115531 183251034 /nfs/dbraw/zinc/25/10/34/183251034.db2.gz ZQWCSLURBJEZNM-AAEUAGOBSA-N 1 2 235.283 0.813 10 0 BCAELO CCC[N@H+](CCNC(C)=O)CC(=O)OC ZINC000050065964 169159826 /nfs/dbraw/zinc/15/98/26/169159826.db2.gz MYFUIUDGSQHJPM-UHFFFAOYSA-N 1 2 216.281 0.008 10 0 BCAELO CCC[N@@H+](CCNC(C)=O)CC(=O)OC ZINC000050065964 169159827 /nfs/dbraw/zinc/15/98/27/169159827.db2.gz MYFUIUDGSQHJPM-UHFFFAOYSA-N 1 2 216.281 0.008 10 0 BCAELO CCC[NH2+][C@H](CCN1CCOCC1)C(=O)OC ZINC000062440117 169289340 /nfs/dbraw/zinc/28/93/40/169289340.db2.gz GARHGUIPUXTBNV-LLVKDONJSA-N 1 2 244.335 0.250 10 0 BCAELO CCCN[C@H](CC[NH+]1CCOCC1)C(=O)OC ZINC000062440117 169289342 /nfs/dbraw/zinc/28/93/42/169289342.db2.gz GARHGUIPUXTBNV-LLVKDONJSA-N 1 2 244.335 0.250 10 0 BCAELO CCC[NH2+][C@@H](CC[N@@H+]1CCO[C@H](C)C1)C(=O)[O-] ZINC000062441351 169278365 /nfs/dbraw/zinc/27/83/65/169278365.db2.gz FSROLCDQIQELDA-MNOVXSKESA-N 1 2 244.335 0.550 10 0 BCAELO CCC[NH2+][C@@H](CC[N@H+]1CCO[C@H](C)C1)C(=O)[O-] ZINC000062441351 169278367 /nfs/dbraw/zinc/27/83/67/169278367.db2.gz FSROLCDQIQELDA-MNOVXSKESA-N 1 2 244.335 0.550 10 0 BCAELO Nc1[nH+]cnc2c1cnn2[C@H]1CC[C@@H](CO)O1 ZINC000003792209 384026162 /nfs/dbraw/zinc/02/61/62/384026162.db2.gz VXDZBUXUMQZMGN-POYBYMJQSA-N 1 2 235.247 0.078 10 0 BCAELO COC(=O)[C@@H]1CCCN1Cc1cccc(N)[nH+]1 ZINC000092368579 384176067 /nfs/dbraw/zinc/17/60/67/384176067.db2.gz KXJPWGJYOWKGIX-JTQLQIEISA-N 1 2 235.287 0.801 10 0 BCAELO COC(=O)[C@@H]1CCC[N@@H+]1Cc1cccc(N)n1 ZINC000092368579 384176068 /nfs/dbraw/zinc/17/60/68/384176068.db2.gz KXJPWGJYOWKGIX-JTQLQIEISA-N 1 2 235.287 0.801 10 0 BCAELO COC(=O)[C@@H]1CCC[N@H+]1Cc1cccc(N)n1 ZINC000092368579 384176072 /nfs/dbraw/zinc/17/60/72/384176072.db2.gz KXJPWGJYOWKGIX-JTQLQIEISA-N 1 2 235.287 0.801 10 0 BCAELO Cc1nc(N[C@@H](C)[C@H]2CCCO2)nc(N)[nH+]1 ZINC000304399682 384267681 /nfs/dbraw/zinc/26/76/81/384267681.db2.gz ANICWWPIYMAJMH-POYBYMJQSA-N 1 2 223.280 0.742 10 0 BCAELO Cc1nc(N)nc(N[C@@H](C)[C@H]2CCCO2)[nH+]1 ZINC000304399682 384267687 /nfs/dbraw/zinc/26/76/87/384267687.db2.gz ANICWWPIYMAJMH-POYBYMJQSA-N 1 2 223.280 0.742 10 0 BCAELO COC(=O)[C@@H]1C[C@H]2[C@@H]([NH2+]1)[C@@H]2C(F)(F)F ZINC000095939029 384416488 /nfs/dbraw/zinc/41/64/88/384416488.db2.gz LIRVRIJXYGMRMG-JGWLITMVSA-N 1 2 209.167 0.698 10 0 BCAELO C[C@@H]1Cn2c(nnc2C(F)(F)F)C[NH2+]1 ZINC000095627645 384382463 /nfs/dbraw/zinc/38/24/63/384382463.db2.gz IHUNMXWBWPGWCX-SCSAIBSYSA-N 1 2 206.171 0.789 10 0 BCAELO Cc1ccc(NC(=O)[C@H]2CNC(=O)C2)c(C)[nH+]1 ZINC000122355745 384479029 /nfs/dbraw/zinc/47/90/29/384479029.db2.gz CBQXGTTWRBELHI-SECBINFHSA-N 1 2 233.271 0.773 10 0 BCAELO Cc1nc(NC[C@@H]2CCCC[C@@H]2O)nc(N)[nH+]1 ZINC000302656208 384545665 /nfs/dbraw/zinc/54/56/65/384545665.db2.gz XALGLGSZWNMXMR-IUCAKERBSA-N 1 2 237.307 0.725 10 0 BCAELO Cc1nc(N)nc(NC[C@@H]2CCCC[C@@H]2O)[nH+]1 ZINC000302656208 384545668 /nfs/dbraw/zinc/54/56/68/384545668.db2.gz XALGLGSZWNMXMR-IUCAKERBSA-N 1 2 237.307 0.725 10 0 BCAELO CC/C=C/CC[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000184708976 384639157 /nfs/dbraw/zinc/63/91/57/384639157.db2.gz IBNOLABRDIANCL-HMDXOVGESA-N 1 2 212.293 0.529 10 0 BCAELO CC/C=C/CC[N@H+]1CCOC[C@@H]1C(N)=O ZINC000184708976 384639163 /nfs/dbraw/zinc/63/91/63/384639163.db2.gz IBNOLABRDIANCL-HMDXOVGESA-N 1 2 212.293 0.529 10 0 BCAELO CC[C@H]([NH2+][C@H]1CCC(=O)N[C@H]1C)C(=O)OC ZINC000310004607 384777978 /nfs/dbraw/zinc/77/79/78/384777978.db2.gz GBMFBYNWMFGBSM-CIUDSAMLSA-N 1 2 228.292 0.195 10 0 BCAELO c1ccc(NC[C@H]2C[NH+]3CCN2CC3)nc1 ZINC000301769967 384931203 /nfs/dbraw/zinc/93/12/03/384931203.db2.gz JEQPSQCPAUPKJU-NSHDSACASA-N 1 2 218.304 0.493 10 0 BCAELO c1ccc(NC[C@H]2CN3CC[NH+]2CC3)nc1 ZINC000301769967 384931208 /nfs/dbraw/zinc/93/12/08/384931208.db2.gz JEQPSQCPAUPKJU-NSHDSACASA-N 1 2 218.304 0.493 10 0 BCAELO COC(=O)C[N@@H+]1CC[C@@H](Oc2cccnc2)C1 ZINC000152191323 384993907 /nfs/dbraw/zinc/99/39/07/384993907.db2.gz KHEVFVQEJDXXBW-LLVKDONJSA-N 1 2 236.271 0.708 10 0 BCAELO COC(=O)C[N@H+]1CC[C@@H](Oc2cccnc2)C1 ZINC000152191323 384993913 /nfs/dbraw/zinc/99/39/13/384993913.db2.gz KHEVFVQEJDXXBW-LLVKDONJSA-N 1 2 236.271 0.708 10 0 BCAELO CC[C@H]([NH2+][C@H]1CCC(=O)N[C@@H]1C)C(=O)OC ZINC000310004609 385015170 /nfs/dbraw/zinc/01/51/70/385015170.db2.gz GBMFBYNWMFGBSM-VGMNWLOBSA-N 1 2 228.292 0.195 10 0 BCAELO Cc1cc(C(=O)NC[C@H]2C[N@H+](C)CCO2)co1 ZINC000189157344 385131039 /nfs/dbraw/zinc/13/10/39/385131039.db2.gz XCFZIHVNBOWVIE-NSHDSACASA-N 1 2 238.287 0.648 10 0 BCAELO Cc1cc(C(=O)NC[C@H]2C[N@@H+](C)CCO2)co1 ZINC000189157344 385131049 /nfs/dbraw/zinc/13/10/49/385131049.db2.gz XCFZIHVNBOWVIE-NSHDSACASA-N 1 2 238.287 0.648 10 0 BCAELO 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386799981 /nfs/dbraw/zinc/79/99/81/386799981.db2.gz PRVKZTPKGZXEFH-VHSXEESVSA-N 1 2 226.276 0.565 10 0 BCAELO CO[C@H](C)c1nsc(NC[C@H](C)C[NH3+])n1 ZINC000336671881 386814659 /nfs/dbraw/zinc/81/46/59/386814659.db2.gz GHXCYPFYAXRRLJ-RNFRBKRXSA-N 1 2 230.337 0.674 10 0 BCAELO CCCn1ncnc1C[N@@H+]1C[C@H](C)C[C@H](O)C1 ZINC000401940080 386892292 /nfs/dbraw/zinc/89/22/92/386892292.db2.gz GVMKWPOTCJWSAI-MNOVXSKESA-N 1 2 238.335 0.891 10 0 BCAELO CCCn1ncnc1C[N@H+]1C[C@H](C)C[C@H](O)C1 ZINC000401940080 386892296 /nfs/dbraw/zinc/89/22/96/386892296.db2.gz GVMKWPOTCJWSAI-MNOVXSKESA-N 1 2 238.335 0.891 10 0 BCAELO OC[C@@H]1Cc2occc2CN1Cc1c[nH+]c[nH]1 ZINC000575407953 387009239 /nfs/dbraw/zinc/00/92/39/387009239.db2.gz ZVNCLVASNUZGET-NSHDSACASA-N 1 2 233.271 0.922 10 0 BCAELO [NH3+]C1(CNC(=O)C(F)(F)F)CCCC1 ZINC000575458808 387025926 /nfs/dbraw/zinc/02/59/26/387025926.db2.gz WDCLHHZXULLCGM-UHFFFAOYSA-N 1 2 210.199 0.936 10 0 BCAELO CCOC(=O)c1n[nH]c([C@H]2CCC[NH2+]2)n1 ZINC000085443362 387155347 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ZINC000343978741 388503227 /nfs/dbraw/zinc/50/32/27/388503227.db2.gz LEHBXHDFWNDEBF-BDAKNGLRSA-N 1 2 228.317 0.725 10 0 BCAELO CO[C@@H]1C[C@H](CO)[N@H+](Cc2nccs2)C1 ZINC000343978749 388503567 /nfs/dbraw/zinc/50/35/67/388503567.db2.gz LEHBXHDFWNDEBF-RKDXNWHRSA-N 1 2 228.317 0.725 10 0 BCAELO CO[C@@H]1C[C@H](CO)[N@@H+](Cc2nccs2)C1 ZINC000343978749 388503569 /nfs/dbraw/zinc/50/35/69/388503569.db2.gz LEHBXHDFWNDEBF-RKDXNWHRSA-N 1 2 228.317 0.725 10 0 BCAELO CCC(=O)NC1=CC[C@@H]2N[C@@H]([NH3+])SC2=C1 ZINC000054967557 388595138 /nfs/dbraw/zinc/59/51/38/388595138.db2.gz XCKTVIZGRNFWRE-OIBJUYFYSA-N 1 2 225.317 0.631 10 0 BCAELO CSC[C@@H](C)NC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000261560470 135201458 /nfs/dbraw/zinc/20/14/58/135201458.db2.gz ZZLHXDOINZPSHX-RNFRBKRXSA-N 1 2 238.303 0.851 10 0 BCAELO CCc1cnc(C[N@@H+]2C[C@H](OC)C[C@H]2CO)o1 ZINC000551927858 388646941 /nfs/dbraw/zinc/64/69/41/388646941.db2.gz DQSBDWRKUDFVBC-GXSJLCMTSA-N 1 2 240.303 0.819 10 0 BCAELO CCc1cnc(C[N@H+]2C[C@H](OC)C[C@H]2CO)o1 ZINC000551927858 388646943 /nfs/dbraw/zinc/64/69/43/388646943.db2.gz DQSBDWRKUDFVBC-GXSJLCMTSA-N 1 2 240.303 0.819 10 0 BCAELO CC(C)OC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000127105953 388714392 /nfs/dbraw/zinc/71/43/92/388714392.db2.gz VUSYZXYIOPWESV-JTQLQIEISA-N 1 2 230.308 0.842 10 0 BCAELO C[C@H](c1nnnn1C)[N@@H+]1CCS[C@@H](C)C1 ZINC000249386570 388719124 /nfs/dbraw/zinc/71/91/24/388719124.db2.gz REOIVAGMXDVQMJ-JGVFFNPUSA-N 1 2 227.337 0.708 10 0 BCAELO C[C@H](c1nnnn1C)[N@H+]1CCS[C@@H](C)C1 ZINC000249386570 388719126 /nfs/dbraw/zinc/71/91/26/388719126.db2.gz REOIVAGMXDVQMJ-JGVFFNPUSA-N 1 2 227.337 0.708 10 0 BCAELO CCCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000074773134 135390120 /nfs/dbraw/zinc/39/01/20/135390120.db2.gz ATYZDDZADGPWDH-SECBINFHSA-N 1 2 200.282 0.233 10 0 BCAELO Cc1cc([NH3+])ccc1N1CCS(=O)(=O)CC1 ZINC000036948292 132342908 /nfs/dbraw/zinc/34/29/08/132342908.db2.gz ZOXVCVFERPZYJX-UHFFFAOYSA-N 1 2 240.328 0.812 10 0 BCAELO Cn1ncc2c1nc[nH+]c2N1CCCC[C@H]1CO ZINC000040429135 132347312 /nfs/dbraw/zinc/34/73/12/132347312.db2.gz CDRNUNCEIASVKD-VIFPVBQESA-N 1 2 247.302 0.715 10 0 BCAELO NC(=O)c1cc(N)ccc1[NH+]1CCC(O)CC1 ZINC000041082087 132349581 /nfs/dbraw/zinc/34/95/81/132349581.db2.gz HTUVERLMBIZRRC-UHFFFAOYSA-N 1 2 235.287 0.329 10 0 BCAELO NC(=O)[C@@H]1CCCCN1c1ccc(N)c[nH+]1 ZINC000042406170 132351252 /nfs/dbraw/zinc/35/12/52/132351252.db2.gz PKFKJIURGWYPIE-VIFPVBQESA-N 1 2 220.276 0.508 10 0 BCAELO Cc1ccc(N2CC[NH+](CC(=O)[O-])CC2)[nH+]c1 ZINC000058022121 132367913 /nfs/dbraw/zinc/36/79/13/132367913.db2.gz QRTLGNDEDYUBPI-UHFFFAOYSA-N 1 2 235.287 0.597 10 0 BCAELO O=C1C[NH2+]CCN1c1ccc2c(c1)OCCO2 ZINC000071543639 132393876 /nfs/dbraw/zinc/39/38/76/132393876.db2.gz PQPMAVUDFNZWCC-UHFFFAOYSA-N 1 2 234.255 0.394 10 0 BCAELO C[NH+]1CCN(S(=O)(=O)CCC2(C)CC2)CC1 ZINC000336059337 134067644 /nfs/dbraw/zinc/06/76/44/134067644.db2.gz XKYNICKYZABDAE-UHFFFAOYSA-N 1 2 246.376 0.754 10 0 BCAELO C[C@@H](CNC(=O)[C@@H](C)C1CC1)[NH+]1CCOCC1 ZINC000175239259 134286211 /nfs/dbraw/zinc/28/62/11/134286211.db2.gz XOYJQWDBDQXWOT-QWRGUYRKSA-N 1 2 240.347 0.869 10 0 BCAELO C[C@H](CNC(=O)[C@@H](C)C1CC1)[NH+]1CCOCC1 ZINC000175239274 134286533 /nfs/dbraw/zinc/28/65/33/134286533.db2.gz XOYJQWDBDQXWOT-MNOVXSKESA-N 1 2 240.347 0.869 10 0 BCAELO Cn1ncnc1C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000177091924 134297368 /nfs/dbraw/zinc/29/73/68/134297368.db2.gz MNLTXVQVUABQSF-UHFFFAOYSA-N 1 2 246.318 0.918 10 0 BCAELO Cc1cnc([C@@H](C)[NH2+][C@@H]2CCN(C)C2=O)o1 ZINC000220943854 134314774 /nfs/dbraw/zinc/31/47/74/134314774.db2.gz CBMINVOUKRJJBY-RKDXNWHRSA-N 1 2 223.276 0.864 10 0 BCAELO CCc1nnc(C[NH2+][C@@H](C(=O)NC)C(C)C)[nH]1 ZINC000184624797 134366504 /nfs/dbraw/zinc/36/65/04/134366504.db2.gz QPNSYDUEHFEWCA-SNVBAGLBSA-N 1 2 239.323 0.227 10 0 BCAELO CC(C)[C@@H]1C[C@H]1C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000249278768 135027730 /nfs/dbraw/zinc/02/77/30/135027730.db2.gz FJBZFIXYCQYIDM-SDDRHHMPSA-N 1 2 240.347 0.725 10 0 BCAELO CC(C)[C@@H]1C[C@H]1C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000249278768 135027733 /nfs/dbraw/zinc/02/77/33/135027733.db2.gz FJBZFIXYCQYIDM-SDDRHHMPSA-N 1 2 240.347 0.725 10 0 BCAELO CCn1cc([C@@H]2C[N@H+](C[C@H](C)O)CCO2)cn1 ZINC000249632761 135042371 /nfs/dbraw/zinc/04/23/71/135042371.db2.gz VSNFCEONNQXBJD-JQWIXIFHSA-N 1 2 239.319 0.657 10 0 BCAELO CCn1cc([C@@H]2C[N@@H+](C[C@H](C)O)CCO2)cn1 ZINC000249632761 135042372 /nfs/dbraw/zinc/04/23/72/135042372.db2.gz VSNFCEONNQXBJD-JQWIXIFHSA-N 1 2 239.319 0.657 10 0 BCAELO O=C(NCC1CCC1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000261559709 135200012 /nfs/dbraw/zinc/20/00/12/135200012.db2.gz ZGMDDVVSDUGWRF-MRVPVSSYSA-N 1 2 218.247 0.900 10 0 BCAELO C[C@@H]1C[C@H]1CNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000261559398 135200158 /nfs/dbraw/zinc/20/01/58/135200158.db2.gz ZARSTNDZHRFJRY-GJMOJQLCSA-N 1 2 218.247 0.756 10 0 BCAELO CC(C)n1ccnc1C[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000342571965 135290889 /nfs/dbraw/zinc/29/08/89/135290889.db2.gz FRNARKGXAFLYIK-MNOVXSKESA-N 1 2 239.319 0.392 10 0 BCAELO CC(C)n1ccnc1C[N@H+]1C[C@@H](O)C[C@@H]1CO ZINC000342571965 135290891 /nfs/dbraw/zinc/29/08/91/135290891.db2.gz FRNARKGXAFLYIK-MNOVXSKESA-N 1 2 239.319 0.392 10 0 BCAELO O=C(NC[C@H]1CCCOC1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000262913066 135322952 /nfs/dbraw/zinc/32/29/52/135322952.db2.gz FXPGNKXPZGWMOQ-RKDXNWHRSA-N 1 2 248.273 0.526 10 0 BCAELO O=C(NC[C@@H]1CCCOC1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000262913054 135323531 /nfs/dbraw/zinc/32/35/31/135323531.db2.gz FXPGNKXPZGWMOQ-IUCAKERBSA-N 1 2 248.273 0.526 10 0 BCAELO O=C(N[C@H]1CCCOCC1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000262972111 135325323 /nfs/dbraw/zinc/32/53/23/135325323.db2.gz LYRQWQUOIPIJCB-DTWKUNHWSA-N 1 2 248.273 0.669 10 0 BCAELO Cc1ocnc1CNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263215119 135340412 /nfs/dbraw/zinc/34/04/12/135340412.db2.gz KVBXGFHJNXBPDT-ZETCQYMHSA-N 1 2 245.229 0.596 10 0 BCAELO O=C(N[C@@H]1CCCOC1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263279493 135344278 /nfs/dbraw/zinc/34/42/78/135344278.db2.gz UBAUIZQZPVGWKZ-SFYZADRCSA-N 1 2 234.246 0.279 10 0 BCAELO CCCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000074773134 135390119 /nfs/dbraw/zinc/39/01/19/135390119.db2.gz ATYZDDZADGPWDH-SECBINFHSA-N 1 2 200.282 0.233 10 0 BCAELO CCn1ncnc1C[N@@H+]1CCC[C@H](O)[C@@H]1C ZINC000384759565 398104974 /nfs/dbraw/zinc/10/49/74/398104974.db2.gz AGNNITSUMAIYKO-UWVGGRQHSA-N 1 2 224.308 0.643 10 0 BCAELO CCn1ncnc1C[N@H+]1CCC[C@H](O)[C@@H]1C ZINC000384759565 398104976 /nfs/dbraw/zinc/10/49/76/398104976.db2.gz AGNNITSUMAIYKO-UWVGGRQHSA-N 1 2 224.308 0.643 10 0 BCAELO C[C@@H]1[C@@H](O)CCC[N@@H+]1Cc1ncnn1C ZINC000384983871 398121656 /nfs/dbraw/zinc/12/16/56/398121656.db2.gz ZLDGTCIDYXVKIA-BDAKNGLRSA-N 1 2 210.281 0.160 10 0 BCAELO C[C@@H]1[C@@H](O)CCC[N@H+]1Cc1ncnn1C ZINC000384983871 398121658 /nfs/dbraw/zinc/12/16/58/398121658.db2.gz ZLDGTCIDYXVKIA-BDAKNGLRSA-N 1 2 210.281 0.160 10 0 BCAELO CC(C)NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000041363442 167053607 /nfs/dbraw/zinc/05/36/07/167053607.db2.gz HYXMOCWQNWHASP-UWVGGRQHSA-N 1 2 214.309 0.620 10 0 BCAELO COc1c(N)[nH+]cnc1N[C@@H]1CCC[C@@H](O)C1 ZINC000656109859 411180511 /nfs/dbraw/zinc/18/05/11/411180511.db2.gz KFJRACMOXWDDJX-HTQZYQBOSA-N 1 2 238.291 0.783 10 0 BCAELO COc1c(N)nc[nH+]c1N[C@@H]1CCC[C@@H](O)C1 ZINC000656109859 411180513 /nfs/dbraw/zinc/18/05/13/411180513.db2.gz KFJRACMOXWDDJX-HTQZYQBOSA-N 1 2 238.291 0.783 10 0 BCAELO Nc1ccc(C(=O)N2CCn3cc[nH+]c3C2)cn1 ZINC000062330582 411203081 /nfs/dbraw/zinc/20/30/81/411203081.db2.gz WLDBWRXZFQCYKF-UHFFFAOYSA-N 1 2 243.270 0.516 10 0 BCAELO CCc1noc(C[N@@H+]2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401510926 411207521 /nfs/dbraw/zinc/20/75/21/411207521.db2.gz VVBLUQSIWYAXNL-IUCAKERBSA-N 1 2 225.292 0.835 10 0 BCAELO CCc1noc(C[N@H+]2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401510926 411207525 /nfs/dbraw/zinc/20/75/25/411207525.db2.gz VVBLUQSIWYAXNL-IUCAKERBSA-N 1 2 225.292 0.835 10 0 BCAELO CCn1c(C)nnc1C[N@H+](C[C@@H](C)O)C1CC1 ZINC000653899006 411214675 /nfs/dbraw/zinc/21/46/75/411214675.db2.gz VILKYHZXLZYDJL-SECBINFHSA-N 1 2 238.335 0.952 10 0 BCAELO CCn1c(C)nnc1C[N@@H+](C[C@@H](C)O)C1CC1 ZINC000653899006 411214677 /nfs/dbraw/zinc/21/46/77/411214677.db2.gz VILKYHZXLZYDJL-SECBINFHSA-N 1 2 238.335 0.952 10 0 BCAELO CO[C@@H](C)C[N@@H+]1CCO[C@@H](c2noc(C)n2)C1 ZINC000367805171 411228639 /nfs/dbraw/zinc/22/86/39/411228639.db2.gz WAJBBVYPOGTMQH-WCBMZHEXSA-N 1 2 241.291 0.786 10 0 BCAELO CO[C@@H](C)C[N@H+]1CCO[C@@H](c2noc(C)n2)C1 ZINC000367805171 411228642 /nfs/dbraw/zinc/22/86/42/411228642.db2.gz WAJBBVYPOGTMQH-WCBMZHEXSA-N 1 2 241.291 0.786 10 0 BCAELO CC(=O)N1CCOC[C@@H](n2cc[nH+]c2)C1 ZINC000616663160 411412343 /nfs/dbraw/zinc/41/23/43/411412343.db2.gz IMRDWZMBOBUQEX-JTQLQIEISA-N 1 2 209.249 0.303 10 0 BCAELO C[C@H]1C[C@H]1[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC000657347147 411471657 /nfs/dbraw/zinc/47/16/57/411471657.db2.gz UYKHANUPPVKSOH-JGVFFNPUSA-N 1 2 209.297 0.926 10 0 BCAELO CCc1nc(C[NH2+][C@@H]2CCNC2=O)cs1 ZINC000657524683 411542052 /nfs/dbraw/zinc/54/20/52/411542052.db2.gz NEWGTNJROCXRRG-MRVPVSSYSA-N 1 2 225.317 0.684 10 0 BCAELO CC[NH2+][C@@H](CC[N@@H+]1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000062448696 170145080 /nfs/dbraw/zinc/14/50/80/170145080.db2.gz PVMQAQKHHUBWFP-QWRGUYRKSA-N 1 2 244.335 0.550 10 0 BCAELO CC[NH2+][C@@H](CC[N@H+]1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000062448696 170145082 /nfs/dbraw/zinc/14/50/82/170145082.db2.gz PVMQAQKHHUBWFP-QWRGUYRKSA-N 1 2 244.335 0.550 10 0 BCAELO CCOC(=O)C[NH2+]CCC(=O)N[C@H](C)CC ZINC000038014543 170225762 /nfs/dbraw/zinc/22/57/62/170225762.db2.gz VOJWVFPSVVGVGL-SECBINFHSA-N 1 2 230.308 0.444 10 0 BCAELO CCOC(=O)C[NH2+][C@H](C)[C@H]1CCCO1 ZINC000035735726 170226314 /nfs/dbraw/zinc/22/63/14/170226314.db2.gz HITHZMREIGEMKP-RKDXNWHRSA-N 1 2 201.266 0.707 10 0 BCAELO CCOC(=O)C[NH2+][C@H](C)[C@@H]1CCCO1 ZINC000035735724 170226376 /nfs/dbraw/zinc/22/63/76/170226376.db2.gz HITHZMREIGEMKP-BDAKNGLRSA-N 1 2 201.266 0.707 10 0 BCAELO CCOC(=O)Cn1c(CO)[nH+]c2cc(N)ccc21 ZINC000053736520 170236616 /nfs/dbraw/zinc/23/66/16/170236616.db2.gz IMOAGVYHWZIRBH-UHFFFAOYSA-N 1 2 249.270 0.674 10 0 BCAELO CCOC(=O)[C@H]([NH3+])[C@H](C)C(=O)OCC ZINC000031623602 170249179 /nfs/dbraw/zinc/24/91/79/170249179.db2.gz LKIOCESELMFMOE-NKWVEPMBSA-N 1 2 203.238 0.076 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])COCC(F)(F)F ZINC000045506389 170253571 /nfs/dbraw/zinc/25/35/71/170253571.db2.gz YREQBTSHNNHNRG-YFKPBYRVSA-N 1 2 215.171 0.456 10 0 BCAELO CCOC(=O)[C@@H]([NH3+])Cc1cncs1 ZINC000044343055 170254143 /nfs/dbraw/zinc/25/41/43/170254143.db2.gz FZDOKSOXWKSDFM-ZETCQYMHSA-N 1 2 200.263 0.576 10 0 BCAELO CCOC(=O)[C@@H]1CCC[N@@H+]1CCNC(C)=O ZINC000050064672 170257914 /nfs/dbraw/zinc/25/79/14/170257914.db2.gz CUJDRORVIKISAH-JTQLQIEISA-N 1 2 228.292 0.150 10 0 BCAELO CCOC(=O)[C@@H]1CCC[N@H+]1CCNC(C)=O ZINC000050064672 170257916 /nfs/dbraw/zinc/25/79/16/170257916.db2.gz CUJDRORVIKISAH-JTQLQIEISA-N 1 2 228.292 0.150 10 0 BCAELO CCOC(=O)[C@H](C)[NH2+]C[C@H](O)COC(C)(C)C ZINC000049373501 170267895 /nfs/dbraw/zinc/26/78/95/170267895.db2.gz QMJRFJMRGDGGRT-UWVGGRQHSA-N 1 2 247.335 0.704 10 0 BCAELO CCOC(=O)[C@H]([NH3+])Cc1ccccc1O ZINC000044339233 170275440 /nfs/dbraw/zinc/27/54/40/170275440.db2.gz AKXACSSFMCWJOB-SECBINFHSA-N 1 2 209.245 0.825 10 0 BCAELO CCOC(=O)[C@H]([NH3+])c1ccc(OC)c(O)c1 ZINC000034431961 170276940 /nfs/dbraw/zinc/27/69/40/170276940.db2.gz WPFDLIUWOUOHJG-SNVBAGLBSA-N 1 2 225.244 0.964 10 0 BCAELO CCOCC[N@@H+]1CCN(C[C@@H](O)CC)C[C@H]1C ZINC000106386521 170399913 /nfs/dbraw/zinc/39/99/13/170399913.db2.gz ZRXUNUJPMOOXFL-OLZOCXBDSA-N 1 2 244.379 0.800 10 0 BCAELO CCOCC[N@H+]1CCN(C[C@@H](O)CC)C[C@H]1C ZINC000106386521 170399914 /nfs/dbraw/zinc/39/99/14/170399914.db2.gz ZRXUNUJPMOOXFL-OLZOCXBDSA-N 1 2 244.379 0.800 10 0 BCAELO Cc1nc(N[C@@H](C)C[S@](C)=O)c(F)c(C)[nH+]1 ZINC000336756965 411759753 /nfs/dbraw/zinc/75/97/53/411759753.db2.gz YUIQAOMJLSZVBQ-XABCROFNSA-N 1 2 245.323 1.411 10 0 BCAELO CCc1noc(C)c1C[N@@H+]1CCOC[C@@H]1CO ZINC000661565431 411804662 /nfs/dbraw/zinc/80/46/62/411804662.db2.gz OCKDWQRBOTWHKC-JTQLQIEISA-N 1 2 240.303 0.739 10 0 BCAELO CCc1noc(C)c1C[N@H+]1CCOC[C@@H]1CO ZINC000661565431 411804664 /nfs/dbraw/zinc/80/46/64/411804664.db2.gz OCKDWQRBOTWHKC-JTQLQIEISA-N 1 2 240.303 0.739 10 0 BCAELO CC(C)[N@@H+]1CCOC[C@H]1c1cc(N)n[nH]1 ZINC000616641614 411872433 /nfs/dbraw/zinc/87/24/33/411872433.db2.gz KVORDGOCWWRSMW-VIFPVBQESA-N 1 2 210.281 0.774 10 0 BCAELO CC(C)[N@H+]1CCOC[C@H]1c1cc(N)n[nH]1 ZINC000616641614 411872438 /nfs/dbraw/zinc/87/24/38/411872438.db2.gz KVORDGOCWWRSMW-VIFPVBQESA-N 1 2 210.281 0.774 10 0 BCAELO C[C@@H](CF)Nc1nc(N)[nH+]cc1Br ZINC000575569817 411880916 /nfs/dbraw/zinc/88/09/16/411880916.db2.gz DVPYOLTWHIBACG-BYPYZUCNSA-N 1 2 249.087 1.013 10 0 BCAELO C[C@@H](CF)Nc1nc(N)[nH+]cc1Cl ZINC000575572883 411881669 /nfs/dbraw/zinc/88/16/69/411881669.db2.gz RKYZCUSKEXZGQF-BYPYZUCNSA-N 1 2 204.636 0.904 10 0 BCAELO Cc1nc(N[C@H]2CCC[C@@H](O)C2)nc(N)[nH+]1 ZINC000631066530 411967927 /nfs/dbraw/zinc/96/79/27/411967927.db2.gz FVCAHNCHFXXOPD-JGVFFNPUSA-N 1 2 223.280 0.478 10 0 BCAELO Cc1nc(N)nc(N[C@H]2CCC[C@@H](O)C2)[nH+]1 ZINC000631066530 411967933 /nfs/dbraw/zinc/96/79/33/411967933.db2.gz FVCAHNCHFXXOPD-JGVFFNPUSA-N 1 2 223.280 0.478 10 0 BCAELO NC(=O)N1CCC[C@@H](c2cc[nH+]c(N)c2)C1 ZINC000616620876 411976262 /nfs/dbraw/zinc/97/62/62/411976262.db2.gz UJULBFJVZYWPIW-SECBINFHSA-N 1 2 220.276 0.922 10 0 BCAELO NC(=O)N1CC[C@@H](c2ccc(N)[nH+]c2)C1 ZINC000616612248 411977046 /nfs/dbraw/zinc/97/70/46/411977046.db2.gz OOBJPGAVFAFAON-MRVPVSSYSA-N 1 2 206.249 0.532 10 0 BCAELO CC[C@@]1(c2ccc(O)cc2)[NH2+]CCNC1=O ZINC000051925176 171216142 /nfs/dbraw/zinc/21/61/42/171216142.db2.gz KDBNSHIIXILZGS-LBPRGKRZSA-N 1 2 220.272 0.717 10 0 BCAELO CC[C@H](C)NS(=O)(=O)c1ccc(NN)[nH+]c1 ZINC000021035667 171345225 /nfs/dbraw/zinc/34/52/25/171345225.db2.gz KTHYTSZPTCJDGM-ZETCQYMHSA-N 1 2 244.320 0.444 10 0 BCAELO O=C(NCCc1ccoc1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662662846 412262673 /nfs/dbraw/zinc/26/26/73/412262673.db2.gz JFPRSSLMPKDAJV-SECBINFHSA-N 1 2 244.241 0.936 10 0 BCAELO CCn1c(C)nnc1C[N@H+](C)[C@H](C)CO ZINC000305692261 172139898 /nfs/dbraw/zinc/13/98/98/172139898.db2.gz RYAJVGCSTJUTLZ-MRVPVSSYSA-N 1 2 212.297 0.419 10 0 BCAELO CCn1c(C)nnc1C[N@@H+](C)[C@H](C)CO ZINC000305692261 172139902 /nfs/dbraw/zinc/13/99/02/172139902.db2.gz RYAJVGCSTJUTLZ-MRVPVSSYSA-N 1 2 212.297 0.419 10 0 BCAELO CCn1cc[nH+]c1CS(=O)(=O)NC1CC1 ZINC000095091279 172226557 /nfs/dbraw/zinc/22/65/57/172226557.db2.gz QEDNXKOZYZNLGD-UHFFFAOYSA-N 1 2 229.305 0.485 10 0 BCAELO CCn1cc[nH+]c1[C@@H](C)S(=O)(=O)NC ZINC000095091266 172229444 /nfs/dbraw/zinc/22/94/44/172229444.db2.gz FOVLQNFPMWNBLB-SSDOTTSWSA-N 1 2 217.294 0.513 10 0 BCAELO C[N@@H+]1CCO[C@@H](CN[C@H]2CCn3ccnc32)C1 ZINC000294169478 173103167 /nfs/dbraw/zinc/10/31/67/173103167.db2.gz RFNYWBNMRRXVDJ-QWRGUYRKSA-N 1 2 236.319 0.248 10 0 BCAELO C[N@H+]1CCO[C@@H](CN[C@H]2CCn3ccnc32)C1 ZINC000294169478 173103169 /nfs/dbraw/zinc/10/31/69/173103169.db2.gz RFNYWBNMRRXVDJ-QWRGUYRKSA-N 1 2 236.319 0.248 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)c2cc[nH]c2)C1 ZINC000109264645 173107620 /nfs/dbraw/zinc/10/76/20/173107620.db2.gz FUJQKRCFNLYVPT-SNVBAGLBSA-N 1 2 223.276 0.075 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)c2cc[nH]c2)C1 ZINC000109264645 173107621 /nfs/dbraw/zinc/10/76/21/173107621.db2.gz FUJQKRCFNLYVPT-SNVBAGLBSA-N 1 2 223.276 0.075 10 0 BCAELO C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2CC2(C)C)C1 ZINC000119858099 173108225 /nfs/dbraw/zinc/10/82/25/173108225.db2.gz BTJCFJGMBVMRAL-NXEZZACHSA-N 1 2 226.320 0.479 10 0 BCAELO C[N@H+]1CCO[C@H](CNC(=O)[C@H]2CC2(C)C)C1 ZINC000119858099 173108227 /nfs/dbraw/zinc/10/82/27/173108227.db2.gz BTJCFJGMBVMRAL-NXEZZACHSA-N 1 2 226.320 0.479 10 0 BCAELO C[N@@H+]1CC[C@@H](Nc2cc(C(=O)[O-])cc[nH+]2)C1 ZINC000042549468 173125872 /nfs/dbraw/zinc/12/58/72/173125872.db2.gz HIVQNEBTHHNMOD-SECBINFHSA-N 1 2 221.260 0.896 10 0 BCAELO C[N@H+]1CC[C@@H](Nc2cc(C(=O)[O-])cc[nH+]2)C1 ZINC000042549468 173125874 /nfs/dbraw/zinc/12/58/74/173125874.db2.gz HIVQNEBTHHNMOD-SECBINFHSA-N 1 2 221.260 0.896 10 0 BCAELO C[N@@H+]1CCc2ncnc(NCCCO)c2C1 ZINC000299563224 173174895 /nfs/dbraw/zinc/17/48/95/173174895.db2.gz DUEKAMIKXCUBQJ-UHFFFAOYSA-N 1 2 222.292 0.259 10 0 BCAELO C[N@H+]1CCc2ncnc(NCCCO)c2C1 ZINC000299563224 173174896 /nfs/dbraw/zinc/17/48/96/173174896.db2.gz DUEKAMIKXCUBQJ-UHFFFAOYSA-N 1 2 222.292 0.259 10 0 BCAELO Cn1cc2[nH]c(N3CCCC3)[nH+]cc-2c1=O ZINC000033901175 173202603 /nfs/dbraw/zinc/20/26/03/173202603.db2.gz FFNNWPRCYPVLOF-UHFFFAOYSA-N 1 2 218.260 0.662 10 0 BCAELO CNC(=O)C[NH2+]c1cc2ccccc2c(=O)[nH]1 ZINC000037757179 173278402 /nfs/dbraw/zinc/27/84/02/173278402.db2.gz XSVCUFRUVIUBIP-UHFFFAOYSA-N 1 2 231.255 0.686 10 0 BCAELO CNC(=O)[C@@H](C)NC1=[NH+]C(C)(C)CS1 ZINC000042572475 173294579 /nfs/dbraw/zinc/29/45/79/173294579.db2.gz QFZKOYADQJAFIE-ZCFIWIBFSA-N 1 2 215.322 0.592 10 0 BCAELO CNC(=O)[C@H](C)NC1=[NH+]C(C)(C)CS1 ZINC000042572473 173302674 /nfs/dbraw/zinc/30/26/74/173302674.db2.gz QFZKOYADQJAFIE-LURJTMIESA-N 1 2 215.322 0.592 10 0 BCAELO CNC(=O)[C@H](C)[NH2+]Cc1nc(C)c(C)o1 ZINC000042562460 173302829 /nfs/dbraw/zinc/30/28/29/173302829.db2.gz FXVKKFIZVDHBIS-ZETCQYMHSA-N 1 2 211.265 0.516 10 0 BCAELO CNC(=S)NCCCCc1c[nH]c[nH+]1 ZINC000013831238 173315862 /nfs/dbraw/zinc/31/58/62/173315862.db2.gz HXRBAVXGYZUSED-UHFFFAOYSA-N 1 2 212.322 0.826 10 0 in-vitro BCAELO CNC(=S)NCCCCc1c[nH+]c[nH]1 ZINC000013831238 173315865 /nfs/dbraw/zinc/31/58/65/173315865.db2.gz HXRBAVXGYZUSED-UHFFFAOYSA-N 1 2 212.322 0.826 10 0 in-vitro BCAELO C[NH2+]C1(C(=O)OC)Cc2ccccc2C1 ZINC000037447956 173321644 /nfs/dbraw/zinc/32/16/44/173321644.db2.gz KAGNUGARVYCFNQ-UHFFFAOYSA-N 1 2 205.257 0.916 10 0 BCAELO C[NH2+]CCCC[C@@H](C(=O)[O-])c1c[nH+]c[nH]1 ZINC000026250517 173346023 /nfs/dbraw/zinc/34/60/23/173346023.db2.gz FKWZRTDRIWYJKY-MRVPVSSYSA-N 1 2 211.265 0.968 10 0 BCAELO C[NH2+]CCCC[C@@H](C(=O)[O-])c1c[nH]c[nH+]1 ZINC000026250517 173346025 /nfs/dbraw/zinc/34/60/25/173346025.db2.gz FKWZRTDRIWYJKY-MRVPVSSYSA-N 1 2 211.265 0.968 10 0 BCAELO COC(=O)[C@H](C)NCc1cn2ccccc2[nH+]1 ZINC000049800999 173785086 /nfs/dbraw/zinc/78/50/86/173785086.db2.gz DVAPETVJVOEWEP-VIFPVBQESA-N 1 2 233.271 0.985 10 0 BCAELO CO[C@@H]1C[NH2+][C@@H](C(=O)OC2CCCC2)C1 ZINC000048632262 174770197 /nfs/dbraw/zinc/77/01/97/174770197.db2.gz VQCHCHASAXAHMZ-VHSXEESVSA-N 1 2 213.277 0.849 10 0 BCAELO CO[C@H]1C[NH2+][C@@H](C(=O)OC2CCOCC2)C1 ZINC000040991948 174899758 /nfs/dbraw/zinc/89/97/58/174899758.db2.gz YWLCLYPOBCJXHE-NXEZZACHSA-N 1 2 229.276 0.086 10 0 BCAELO COc1ccc(CN2C(=O)CC[C@H]([NH3+])C2=O)cc1 ZINC000031992938 175097305 /nfs/dbraw/zinc/09/73/05/175097305.db2.gz UUKOQJRVGJFSMK-NSHDSACASA-N 1 2 248.282 0.672 10 0 BCAELO COc1cccc([C@@H]2[NH2+]CCNC2=O)c1 ZINC000041214702 175290982 /nfs/dbraw/zinc/29/09/82/175290982.db2.gz AVNDXVHROMRZRS-JTQLQIEISA-N 1 2 206.245 0.456 10 0 BCAELO COc1cccc([C@@]2(C)[NH2+]CCNC2=O)c1 ZINC000051924606 175291854 /nfs/dbraw/zinc/29/18/54/175291854.db2.gz GVDMBUBXRFIZPH-GFCCVEGCSA-N 1 2 220.272 0.630 10 0 BCAELO COc1ccccc1C[C@@H]1[NH2+]CCNC1=O ZINC000095751017 175332596 /nfs/dbraw/zinc/33/25/96/175332596.db2.gz CYFDIHXQLSWLRU-JTQLQIEISA-N 1 2 220.272 0.326 10 0 BCAELO CS[C@@H](C)CC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000161678193 175538462 /nfs/dbraw/zinc/53/84/62/175538462.db2.gz NZBCXHFSOOWEHB-UWVGGRQHSA-N 1 2 246.376 0.575 10 0 BCAELO CS[C@@H](C)CC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000161678193 175538463 /nfs/dbraw/zinc/53/84/63/175538463.db2.gz NZBCXHFSOOWEHB-UWVGGRQHSA-N 1 2 246.376 0.575 10 0 BCAELO C[C@@H]1C[NH+](CCCS(C)(=O)=O)C[C@@H](C)O1 ZINC000103138496 176288929 /nfs/dbraw/zinc/28/89/29/176288929.db2.gz ZRKWQFMBRRDTGX-NXEZZACHSA-N 1 2 235.349 0.530 10 0 BCAELO C[C@@H](Nc1nc[nH+]c(N)c1Cl)[C@H](C)O ZINC000306239615 177005377 /nfs/dbraw/zinc/00/53/77/177005377.db2.gz RZGDCYORKLEKCD-UHNVWZDZSA-N 1 2 216.672 0.893 10 0 BCAELO C[C@@H](Nc1[nH+]cnc(N)c1Cl)[C@H](C)O ZINC000306239615 177005378 /nfs/dbraw/zinc/00/53/78/177005378.db2.gz RZGDCYORKLEKCD-UHNVWZDZSA-N 1 2 216.672 0.893 10 0 BCAELO C[C@H](O)[C@@H]([NH3+])c1nc(-c2ccncc2)no1 ZINC000020564525 177006919 /nfs/dbraw/zinc/00/69/19/177006919.db2.gz RFGQQFKHHQYYBZ-POYBYMJQSA-N 1 2 220.232 0.512 10 0 BCAELO C[C@H](Oc1ccc[nH+]c1N)C(=O)NC1CC1 ZINC000026514784 177024965 /nfs/dbraw/zinc/02/49/65/177024965.db2.gz MUVCQMFTHVAIFW-ZETCQYMHSA-N 1 2 221.260 0.710 10 0 BCAELO C[C@H](Oc1ccc[nH+]c1N)C(=O)N(C)C ZINC000034957953 177025154 /nfs/dbraw/zinc/02/51/54/177025154.db2.gz BXWANRDLTZNTMW-ZETCQYMHSA-N 1 2 209.249 0.519 10 0 BCAELO C[C@H](Sc1ccc(N)[nH+]c1)C(=O)NC(N)=O ZINC000037192557 177029106 /nfs/dbraw/zinc/02/91/06/177029106.db2.gz CKQOKIFQDQODBW-YFKPBYRVSA-N 1 2 240.288 0.339 10 0 BCAELO C[C@H]1CC[C@@H](C(=O)N2CC[NH+](C)CC2)O1 ZINC000126369050 177181185 /nfs/dbraw/zinc/18/11/85/177181185.db2.gz LTARVADAPPEJBS-UWVGGRQHSA-N 1 2 212.293 0.328 10 0 BCAELO C[C@H]1CC[C@H](C(=O)N2CC[NH+](C)CC2)O1 ZINC000126368626 177196334 /nfs/dbraw/zinc/19/63/34/177196334.db2.gz LTARVADAPPEJBS-VHSXEESVSA-N 1 2 212.293 0.328 10 0 BCAELO C[C@H]1CC[C@@H](O)C[N@@H+]1Cc1cnns1 ZINC000307062913 487642817 /nfs/dbraw/zinc/64/28/17/487642817.db2.gz NKXQZCHIPCWRFJ-JGVFFNPUSA-N 1 2 213.306 0.883 10 0 BCAELO C[C@H]1CC[C@@H](O)C[N@H+]1Cc1cnns1 ZINC000307062913 487642821 /nfs/dbraw/zinc/64/28/21/487642821.db2.gz NKXQZCHIPCWRFJ-JGVFFNPUSA-N 1 2 213.306 0.883 10 0 BCAELO Cc1nc(N[C@@H]2CCC[C@H](O)C2)nc(N)[nH+]1 ZINC000631066531 487719944 /nfs/dbraw/zinc/71/99/44/487719944.db2.gz FVCAHNCHFXXOPD-SFYZADRCSA-N 1 2 223.280 0.478 10 0 BCAELO Cc1nc(N)nc(N[C@@H]2CCC[C@H](O)C2)[nH+]1 ZINC000631066531 487719945 /nfs/dbraw/zinc/71/99/45/487719945.db2.gz FVCAHNCHFXXOPD-SFYZADRCSA-N 1 2 223.280 0.478 10 0 BCAELO C1OCC12CCO[C@@]1(CCSC1)[NH2+]2 ZINC000757152842 586429371 /nfs/dbraw/zinc/42/93/71/586429371.db2.gz UZVUKUMZMVHSQM-SECBINFHSA-N 1 2 201.291 0.599 10 0 BCAELO CCOC(=O)[C@H]([NH3+])[C@H](O)c1cnccc1C ZINC000135558311 323943700 /nfs/dbraw/zinc/94/37/00/323943700.db2.gz VKKCYLYDNCAYRO-NXEZZACHSA-N 1 2 224.260 0.314 10 0 BCAELO C[C@H]1C[NH2+][C@H](c2cccc(F)c2)C(=O)N1 ZINC000108319551 323943714 /nfs/dbraw/zinc/94/37/14/323943714.db2.gz VLMFSFCOASKLLN-OIBJUYFYSA-N 1 2 208.236 0.975 10 0 BCAELO CCNC(=O)C[NH+]1[C@@H](C)COC[C@@H]1C ZINC000133203693 325277004 /nfs/dbraw/zinc/27/70/04/325277004.db2.gz CVCMPVUIHGLBCJ-IUCAKERBSA-N 1 2 200.282 0.232 10 0 BCAELO C[C@@H]1C[C@H](NC(=O)[C@H]2CC(F)(F)C[NH2+]2)CO1 ZINC000568634004 326369665 /nfs/dbraw/zinc/36/96/65/326369665.db2.gz FTPXIFQACPLBEK-GJMOJQLCSA-N 1 2 234.246 0.277 10 0 BCAELO CC(C)CCOCC[N@@H+]1CCOC[C@H]1CO ZINC000159243236 488010661 /nfs/dbraw/zinc/01/06/61/488010661.db2.gz AKBDURCOFLKYFM-GFCCVEGCSA-N 1 2 231.336 0.742 10 0 BCAELO CC(C)CCOCC[N@H+]1CCOC[C@H]1CO ZINC000159243236 488010666 /nfs/dbraw/zinc/01/06/66/488010666.db2.gz AKBDURCOFLKYFM-GFCCVEGCSA-N 1 2 231.336 0.742 10 0 BCAELO COc1cc(NC(=O)[C@H]2COCC[NH2+]2)ccn1 ZINC000310523899 488070075 /nfs/dbraw/zinc/07/00/75/488070075.db2.gz VTANXCCRODMRAU-SECBINFHSA-N 1 2 237.259 0.017 10 0 BCAELO O=C(CCn1cc[nH+]c1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673908789 487476737 /nfs/dbraw/zinc/47/67/37/487476737.db2.gz QRXTXXXOTWIYPL-GHMZBOCLSA-N 1 2 237.303 0.693 10 0 BCAELO CC(C)n1ccnc1C[N@@H+]1C[C@H](O)[C@@H](CO)C1 ZINC000668235640 487513291 /nfs/dbraw/zinc/51/32/91/487513291.db2.gz PWMOHXHGIMFHGU-MNOVXSKESA-N 1 2 239.319 0.249 10 0 BCAELO CC(C)n1ccnc1C[N@H+]1C[C@H](O)[C@@H](CO)C1 ZINC000668235640 487513293 /nfs/dbraw/zinc/51/32/93/487513293.db2.gz PWMOHXHGIMFHGU-MNOVXSKESA-N 1 2 239.319 0.249 10 0 BCAELO Cc1nc(C)c(C[N@@H+]2CCO[C@H](CO)C2)o1 ZINC000684837175 488348423 /nfs/dbraw/zinc/34/84/23/488348423.db2.gz CSXLSMLXPWUIML-JTQLQIEISA-N 1 2 226.276 0.485 10 0 BCAELO Cc1nc(C)c(C[N@H+]2CCO[C@H](CO)C2)o1 ZINC000684837175 488348424 /nfs/dbraw/zinc/34/84/24/488348424.db2.gz CSXLSMLXPWUIML-JTQLQIEISA-N 1 2 226.276 0.485 10 0 BCAELO Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)NCCCO)C2 ZINC000220581488 490236468 /nfs/dbraw/zinc/23/64/68/490236468.db2.gz GBWDNTYMALOILZ-VIFPVBQESA-N 1 2 237.303 0.322 10 0 BCAELO Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)NCCCO)CC2 ZINC000220581488 490236474 /nfs/dbraw/zinc/23/64/74/490236474.db2.gz GBWDNTYMALOILZ-VIFPVBQESA-N 1 2 237.303 0.322 10 0 BCAELO CCn1c[nH+]c([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757191898 582556262 /nfs/dbraw/zinc/55/62/62/582556262.db2.gz LGXBJAOZYRVHPR-HTQZYQBOSA-N 1 2 209.249 0.291 10 0 BCAELO CC[NH2+][C@@H](Cn1cc(C)cn1)C(=O)OC ZINC000045436273 582878932 /nfs/dbraw/zinc/87/89/32/582878932.db2.gz AGENNBSCZKRQCU-VIFPVBQESA-N 1 2 211.265 0.343 10 0 BCAELO CCC[NH2+][C@H](Cn1cccn1)C(=O)OC ZINC000045434948 582879430 /nfs/dbraw/zinc/87/94/30/582879430.db2.gz QMTMFVLEIFSCQL-SECBINFHSA-N 1 2 211.265 0.424 10 0 BCAELO COC(C)(C)C(=O)N1CCn2cc[nH+]c2C1 ZINC000226956024 536882098 /nfs/dbraw/zinc/88/20/98/536882098.db2.gz KBVLXJJSOJPDLT-UHFFFAOYSA-N 1 2 223.276 0.650 10 0 BCAELO CCCCNC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000725260995 566308030 /nfs/dbraw/zinc/30/80/30/566308030.db2.gz DMDLRTBGOYXSGD-UHFFFAOYSA-N 1 2 233.337 0.567 10 0 BCAELO CC(C)(C)[C@H](O)CNC(=O)Cn1cc[nH+]c1 ZINC000324318408 566369659 /nfs/dbraw/zinc/36/96/59/566369659.db2.gz GXKUCAUIKUXKNA-SECBINFHSA-N 1 2 225.292 0.406 10 0 BCAELO CC[C@@H]1C[NH+](CC[C@@H]([NH3+])C(=O)[O-])C[C@@H](CC)O1 ZINC000398578935 583143179 /nfs/dbraw/zinc/14/31/79/583143179.db2.gz HOOGMONMEMZUFS-GMTAPVOTSA-N 1 2 244.335 0.678 10 0 BCAELO CC1(C)CNC2(C[NH2+]C2)OC12CCOCC2 ZINC000757139336 582518923 /nfs/dbraw/zinc/51/89/23/582518923.db2.gz GTJKLCORQZEORI-UHFFFAOYSA-N 1 2 226.320 0.481 10 0 BCAELO Cc1cc([NH3+])ccc1N1CC[C@H]1C(N)=O ZINC000757142535 582523113 /nfs/dbraw/zinc/52/31/13/582523113.db2.gz GAVKFAVYTVGJPK-JTQLQIEISA-N 1 2 205.261 0.641 10 0 BCAELO CCOC(=O)[C@@H]1C[C@@](OC)(C(F)F)C[NH2+]1 ZINC000757170854 582550529 /nfs/dbraw/zinc/55/05/29/582550529.db2.gz KGNPCUZWQZDXDI-RCOVLWMOSA-N 1 2 223.219 0.562 10 0 BCAELO COC(=O)[C@@H](Cn1cc[nH+]c1)NC1CC1 ZINC000045431614 582878092 /nfs/dbraw/zinc/87/80/92/582878092.db2.gz MBWQGZZWRNZSGX-SECBINFHSA-N 1 2 209.249 0.177 10 0 BCAELO 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CC(C)(C)OC(=O)NCC[NH2+]Cc1ncon1 ZINC000231782722 351339964 /nfs/dbraw/zinc/33/99/64/351339964.db2.gz WXWUSHVOGZHXLO-UHFFFAOYSA-N 1 2 242.279 0.684 10 0 BCAELO C[C@@H]1C[C@H]([NH2+][C@H]2CCSC2)C(=O)O1 ZINC000306926193 351342699 /nfs/dbraw/zinc/34/26/99/351342699.db2.gz PHXHRAYARUOPMU-CSMHCCOUSA-N 1 2 201.291 0.786 10 0 BCAELO C[C@@H]1C[C@@H]([NH2+][C@@H]2CCSC2)C(=O)O1 ZINC000306926192 351343045 /nfs/dbraw/zinc/34/30/45/351343045.db2.gz PHXHRAYARUOPMU-BWZBUEFSSA-N 1 2 201.291 0.786 10 0 BCAELO Cc1c(N)cc[nH+]c1CS(C)(=O)=O ZINC000307077402 351465678 /nfs/dbraw/zinc/46/56/78/351465678.db2.gz MEUGOJOFRKOAHU-UHFFFAOYSA-N 1 2 200.263 0.517 10 0 BCAELO O=C1NCC[C@H]1[NH2+][C@@H]1CCCC1(F)F ZINC000307147385 351499980 /nfs/dbraw/zinc/49/99/80/351499980.db2.gz OSAATALUYMTCHQ-RNFRBKRXSA-N 1 2 204.220 0.652 10 0 BCAELO O=C([C@@H]1CC(F)(F)C[NH2+]1)N1C[C@@H]2C[C@@H]2C1 ZINC000638474840 352284384 /nfs/dbraw/zinc/28/43/84/352284384.db2.gz QZRPTPQSIJANGE-RNJXMRFFSA-N 1 2 216.231 0.462 10 0 BCAELO 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10 0 BCAELO C[C@@H]1C(=O)NCCC[N@H+]1Cc1ccnn1C ZINC000189104423 357615704 /nfs/dbraw/zinc/61/57/04/357615704.db2.gz XOPLBMGSVDTBOH-SECBINFHSA-N 1 2 222.292 0.131 10 0 BCAELO C[C@@H]1C(=O)NCCC[N@@H+]1Cc1ccnn1C ZINC000189104423 357615707 /nfs/dbraw/zinc/61/57/07/357615707.db2.gz XOPLBMGSVDTBOH-SECBINFHSA-N 1 2 222.292 0.131 10 0 BCAELO CC[C@@](C)(O)C[NH2+][C@@H](C(=O)OC)C1CC1 ZINC000233980716 357764138 /nfs/dbraw/zinc/76/41/38/357764138.db2.gz QYTGJIVUTPYSBE-MWLCHTKSSA-N 1 2 215.293 0.689 10 0 BCAELO Cc1noc(C[N@H+]2CC[C@@H](O)C[C@H]2C)n1 ZINC000639938967 357945558 /nfs/dbraw/zinc/94/55/58/357945558.db2.gz SRFUNHRPGPPCND-VXNVDRBHSA-N 1 2 211.265 0.723 10 0 BCAELO Cc1noc(C[N@@H+]2CC[C@@H](O)C[C@H]2C)n1 ZINC000639938967 357945560 /nfs/dbraw/zinc/94/55/60/357945560.db2.gz SRFUNHRPGPPCND-VXNVDRBHSA-N 1 2 211.265 0.723 10 0 BCAELO CCc1nnc(C[N@@H+]2CC[C@@H](O)C[C@H]2C)n1C ZINC000639941229 357952680 /nfs/dbraw/zinc/95/26/80/357952680.db2.gz KWXNFRPDLWCJML-NXEZZACHSA-N 1 2 238.335 0.723 10 0 BCAELO CCc1nnc(C[N@H+]2CC[C@@H](O)C[C@H]2C)n1C ZINC000639941229 357952684 /nfs/dbraw/zinc/95/26/84/357952684.db2.gz KWXNFRPDLWCJML-NXEZZACHSA-N 1 2 238.335 0.723 10 0 BCAELO CC1(C)OCC([NH3+])(c2nnc(C3CC3)o2)CO1 ZINC000584614810 358279284 /nfs/dbraw/zinc/27/92/84/358279284.db2.gz JXXRCLULJXKMJE-UHFFFAOYSA-N 1 2 239.275 0.884 10 0 BCAELO CCC[N@@H+]1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173673446 134275840 /nfs/dbraw/zinc/27/58/40/134275840.db2.gz HKCYCZQFIIZIOQ-SECBINFHSA-N 1 2 210.281 0.896 10 0 BCAELO CCC[N@H+]1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173673446 134275841 /nfs/dbraw/zinc/27/58/41/134275841.db2.gz HKCYCZQFIIZIOQ-SECBINFHSA-N 1 2 210.281 0.896 10 0 BCAELO CCC[N@@H+]1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173673446 134275842 /nfs/dbraw/zinc/27/58/42/134275842.db2.gz HKCYCZQFIIZIOQ-SECBINFHSA-N 1 2 210.281 0.896 10 0 BCAELO CCC[N@H+]1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173673446 134275843 /nfs/dbraw/zinc/27/58/43/134275843.db2.gz HKCYCZQFIIZIOQ-SECBINFHSA-N 1 2 210.281 0.896 10 0 BCAELO 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OC[C@H]1COCC[N@@H+]1CCO[C@@H]1CCCCO1 ZINC000168822722 487542926 /nfs/dbraw/zinc/54/29/26/487542926.db2.gz JCABSAWIFIVUQH-NWDGAFQWSA-N 1 2 245.319 0.223 10 0 BCAELO OC[C@H]1COCC[N@H+]1CCO[C@@H]1CCCCO1 ZINC000168822722 487542931 /nfs/dbraw/zinc/54/29/31/487542931.db2.gz JCABSAWIFIVUQH-NWDGAFQWSA-N 1 2 245.319 0.223 10 0 BCAELO [NH3+][C@H](Cc1cn(CC(F)(F)F)c[nH+]1)C(=O)[O-] ZINC000757131391 582505905 /nfs/dbraw/zinc/50/59/05/582505905.db2.gz JWDKBHZSONMKOL-ZCFIWIBFSA-N 1 2 237.181 0.400 10 0 BCAELO C[NH2+][C@](C)(Cn1cc(C)cn1)C(=O)OC ZINC000045436317 582879421 /nfs/dbraw/zinc/87/94/21/582879421.db2.gz AGMGWKGEXHZNKH-SNVBAGLBSA-N 1 2 211.265 0.343 10 0 BCAELO CCCNC(=O)C[N@H+]1[C@H](C)COC[C@@H]1C ZINC000077368370 535071464 /nfs/dbraw/zinc/07/14/64/535071464.db2.gz LFRBVHLFNAXCPC-AOOOYVTPSA-N 1 2 214.309 0.622 10 0 BCAELO CCCNC(=O)C[N@@H+]1[C@H](C)COC[C@@H]1C ZINC000077368370 535071467 /nfs/dbraw/zinc/07/14/67/535071467.db2.gz LFRBVHLFNAXCPC-AOOOYVTPSA-N 1 2 214.309 0.622 10 0 BCAELO CC[C@H]([NH2+][C@@H]1CCO[C@H]1C)C(=O)OC ZINC000251219387 535940102 /nfs/dbraw/zinc/94/01/02/535940102.db2.gz FSTHOBCIJOEBNU-XHNCKOQMSA-N 1 2 201.266 0.705 10 0 BCAELO Cc1cccc(CCn2ncc(N)n2)[nH+]1 ZINC000725250717 538028137 /nfs/dbraw/zinc/02/81/37/538028137.db2.gz PLCCOMYIFKBGJG-UHFFFAOYSA-N 1 2 203.249 0.806 10 0 BCAELO C[C@@H]1CC(=O)N(C[NH+]2C[C@@H](C)O[C@H](C)C2)C1 ZINC000113237672 588827533 /nfs/dbraw/zinc/82/75/33/588827533.db2.gz ACDXEEBKUPMZNY-GMTAPVOTSA-N 1 2 226.320 0.922 10 0 BCAELO [NH3+][C@@H](Cc1cn(CC(F)(F)F)c[nH+]1)C(=O)[O-] ZINC000757131378 582506020 /nfs/dbraw/zinc/50/60/20/582506020.db2.gz JWDKBHZSONMKOL-LURJTMIESA-N 1 2 237.181 0.400 10 0 BCAELO CCn1c[nH+]c([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757191900 582556609 /nfs/dbraw/zinc/55/66/09/582556609.db2.gz LGXBJAOZYRVHPR-SFYZADRCSA-N 1 2 209.249 0.291 10 0 BCAELO CCOC(=O)[C@](C)(Cn1cc[nH+]c1)NC ZINC000045432187 582878149 /nfs/dbraw/zinc/87/81/49/582878149.db2.gz ZRMAWYRYDDIXKH-JTQLQIEISA-N 1 2 211.265 0.424 10 0 BCAELO C[C@@]([NH3+])(CCCCn1cc[nH+]c1)C(=O)[O-] ZINC000045432102 582878351 /nfs/dbraw/zinc/87/83/51/582878351.db2.gz WIMWOGHIZDXFLN-SNVBAGLBSA-N 1 2 211.265 0.855 10 0 BCAELO Cc1cccc(CCn2cnc(N)n2)[nH+]1 ZINC000399660170 583194387 /nfs/dbraw/zinc/19/43/87/583194387.db2.gz GKOSEOOUHXJUTO-UHFFFAOYSA-N 1 2 203.249 0.637 10 0 BCAELO CC[C@@H](O)[C@@H](C)C(=O)N1CCn2cc[nH+]c2C1 ZINC000900665304 584337704 /nfs/dbraw/zinc/33/77/04/584337704.db2.gz JOFWWGAHXFIQHN-NXEZZACHSA-N 1 2 237.303 0.632 10 0 BCAELO COC(=O)[C@@H]1C[C@@](OC)(C(F)F)C[NH2+]1 ZINC000757171780 586433220 /nfs/dbraw/zinc/43/32/20/586433220.db2.gz XFZPKERXSSSPJU-XNCJUZBTSA-N 1 2 209.192 0.172 10 0 BCAELO NC(=O)C[C@@H]([NH3+])c1ncc(Cl)s1 ZINC000223095933 592516966 /nfs/dbraw/zinc/51/69/66/592516966.db2.gz CYFJXFVPHSXBAN-GSVOUGTGSA-N 1 2 205.670 0.672 10 0 BCAELO C[C@H](O)[C@H](C)Nc1[nH+]cnc2c1cnn2C ZINC000336776607 635287469 /nfs/dbraw/zinc/28/74/69/635287469.db2.gz GDNFTWFXUYVSMB-BQBZGAKWSA-N 1 2 221.264 0.545 10 0 BCAELO COC(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000074774747 636139536 /nfs/dbraw/zinc/13/95/36/636139536.db2.gz OQMMWFSTPYSRMO-QMMMGPOBSA-N 1 2 202.254 0.015 10 0 BCAELO COC(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000074774747 636139538 /nfs/dbraw/zinc/13/95/38/636139538.db2.gz OQMMWFSTPYSRMO-QMMMGPOBSA-N 1 2 202.254 0.015 10 0 BCAELO COC(=O)N(C)C[C@H]1C[N@H+](C)CCO1 ZINC000074774749 636139859 /nfs/dbraw/zinc/13/98/59/636139859.db2.gz OQMMWFSTPYSRMO-MRVPVSSYSA-N 1 2 202.254 0.015 10 0 BCAELO COC(=O)N(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000074774749 636139861 /nfs/dbraw/zinc/13/98/61/636139861.db2.gz OQMMWFSTPYSRMO-MRVPVSSYSA-N 1 2 202.254 0.015 10 0 BCAELO CCOC(=O)c1noc(C[NH2+]C(C)(C)CO)n1 ZINC000314210729 633767968 /nfs/dbraw/zinc/76/79/68/633767968.db2.gz KPEBYNMDHIGLLY-UHFFFAOYSA-N 1 2 243.263 0.107 10 0 BCAELO CCOC(=O)[C@H]([NH3+])Cc1ccns1 ZINC000044363435 640253215 /nfs/dbraw/zinc/25/32/15/640253215.db2.gz NYODMFAZMOYLGP-SSDOTTSWSA-N 1 2 200.263 0.576 10 0 BCAELO CCCN[C@H](Cn1cc[nH+]c1)C(=O)OCC ZINC000045432058 640556802 /nfs/dbraw/zinc/55/68/02/640556802.db2.gz NTOMJPSWLKDUTF-SNVBAGLBSA-N 1 2 225.292 0.814 10 0 BCAELO C[NH2+][C@H](CCn1nc(C)cc1C)C(=O)OC ZINC000062535297 641058413 /nfs/dbraw/zinc/05/84/13/641058413.db2.gz IWJGDNYYHNISDO-SNVBAGLBSA-N 1 2 225.292 0.651 10 0 BCAELO C[NH2+][C@@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535992 641059648 /nfs/dbraw/zinc/05/96/48/641059648.db2.gz CEXPKFPMAHXYPI-VIFPVBQESA-N 1 2 211.265 0.343 10 0 BCAELO C[NH2+][C@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535994 641060276 /nfs/dbraw/zinc/06/02/76/641060276.db2.gz CEXPKFPMAHXYPI-SECBINFHSA-N 1 2 211.265 0.343 10 0 BCAELO CC(C)(C)C(=O)CC[N@@H+]1CCO[C@@H](CO)C1 ZINC000088094754 641313438 /nfs/dbraw/zinc/31/34/38/641313438.db2.gz BZEVFUJIVXMDIA-SNVBAGLBSA-N 1 2 229.320 0.685 10 0 BCAELO CC(C)(C)C(=O)CC[N@H+]1CCO[C@@H](CO)C1 ZINC000088094754 641313441 /nfs/dbraw/zinc/31/34/41/641313441.db2.gz BZEVFUJIVXMDIA-SNVBAGLBSA-N 1 2 229.320 0.685 10 0 BCAELO CC[NH2+][C@@](C)(CCn1cncn1)C(=O)OC ZINC000045435885 641612836 /nfs/dbraw/zinc/61/28/36/641612836.db2.gz PVBVUSMHBNLABY-JTQLQIEISA-N 1 2 226.280 0.209 10 0 BCAELO CC[NH2+][C@](C)(CCn1cncn1)C(=O)OC ZINC000045435887 641612939 /nfs/dbraw/zinc/61/29/39/641612939.db2.gz PVBVUSMHBNLABY-SNVBAGLBSA-N 1 2 226.280 0.209 10 0 BCAELO Nc1ccc(=O)n(CCn2cc[nH+]c2)c1 ZINC000037065318 642432173 /nfs/dbraw/zinc/43/21/73/642432173.db2.gz CWZIMTBSFHYBLK-UHFFFAOYSA-N 1 2 204.233 0.327 10 0 BCAELO C[NH2+][C@H](CCn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704355 643061533 /nfs/dbraw/zinc/06/15/33/643061533.db2.gz WVWKPKFQTJUHOS-SECBINFHSA-N 1 2 245.710 0.996 10 0 BCAELO C[NH2+][C@](C)(C[C@@H](C)n1cncn1)C(=O)OC ZINC000082800462 643383012 /nfs/dbraw/zinc/38/30/12/643383012.db2.gz NZUHQWPNQLZNCS-PSASIEDQSA-N 1 2 226.280 0.380 10 0 BCAELO O=C1OCC[C@@H]1[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000247230261 643409220 /nfs/dbraw/zinc/40/92/20/643409220.db2.gz RHYWHRZJRMQYJV-UWVGGRQHSA-N 1 2 236.275 0.231 10 0 BCAELO O=C1OCC[C@@H]1[N@H+]1CCC[C@H](n2cncn2)C1 ZINC000247230261 643409230 /nfs/dbraw/zinc/40/92/30/643409230.db2.gz RHYWHRZJRMQYJV-UWVGGRQHSA-N 1 2 236.275 0.231 10 0 BCAELO C[NH2+][C@]1(C(=O)OC)CC[C@@H](n2cccn2)C1 ZINC000086626773 644156628 /nfs/dbraw/zinc/15/66/28/644156628.db2.gz UUDOBFFVNZVWHR-MWLCHTKSSA-N 1 2 223.276 0.739 10 0 BCAELO C[N@H+](CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C1CC1 ZINC000192563270 644165864 /nfs/dbraw/zinc/16/58/64/644165864.db2.gz BTEYZTIUDZUUSM-QWRGUYRKSA-N 1 2 234.299 0.989 10 0 BCAELO C[N@@H+](CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C1CC1 ZINC000192563270 644165869 /nfs/dbraw/zinc/16/58/69/644165869.db2.gz BTEYZTIUDZUUSM-QWRGUYRKSA-N 1 2 234.299 0.989 10 0 BCAELO C[C@H]1C[N@@H+]([C@H]2CCOC2=O)CCS1 ZINC000246075784 644561403 /nfs/dbraw/zinc/56/14/03/644561403.db2.gz CSCUIVRSHMQOFB-YUMQZZPRSA-N 1 2 201.291 0.739 10 0 BCAELO C[C@H]1C[N@H+]([C@H]2CCOC2=O)CCS1 ZINC000246075784 644561407 /nfs/dbraw/zinc/56/14/07/644561407.db2.gz CSCUIVRSHMQOFB-YUMQZZPRSA-N 1 2 201.291 0.739 10 0 BCAELO CNc1cc(N[C@H]2CCOC[C@@H]2O)nc[nH+]1 ZINC000707062276 712164774 /nfs/dbraw/zinc/16/47/74/712164774.db2.gz JOZQYVVOSJBZDT-YUMQZZPRSA-N 1 2 224.264 0.080 10 0 BCAELO CNc1cc(N[C@H]2CCOC[C@@H]2O)[nH+]cn1 ZINC000707062276 712164776 /nfs/dbraw/zinc/16/47/76/712164776.db2.gz JOZQYVVOSJBZDT-YUMQZZPRSA-N 1 2 224.264 0.080 10 0 BCAELO C/C=C/C(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000707830959 712179062 /nfs/dbraw/zinc/17/90/62/712179062.db2.gz LRUCIOIWQNBBKE-YEZKRMTDSA-N 1 2 212.293 0.352 10 0 BCAELO C[C@@H](Nc1cc[nH+]cc1F)c1cn(C)nn1 ZINC000720616846 712859070 /nfs/dbraw/zinc/85/90/70/712859070.db2.gz ZEIVIYYNNMIHAU-SSDOTTSWSA-N 1 2 221.239 0.944 10 0 BCAELO C[C@H](NC(=O)C[C@H]([NH3+])C(F)F)[C@H]1CCCO1 ZINC000724771386 710746231 /nfs/dbraw/zinc/74/62/31/710746231.db2.gz KQBLRCFUWXGKRW-BIIVOSGPSA-N 1 2 236.262 0.653 10 0 BCAELO C[C@H](CO)[N@H+](C)Cc1cc(Cl)n(C)n1 ZINC000706169046 712141527 /nfs/dbraw/zinc/14/15/27/712141527.db2.gz UPFREFFOKLKJNW-SSDOTTSWSA-N 1 2 217.700 0.886 10 0 BCAELO C[C@H](CO)[N@@H+](C)Cc1cc(Cl)n(C)n1 ZINC000706169046 712141528 /nfs/dbraw/zinc/14/15/28/712141528.db2.gz UPFREFFOKLKJNW-SSDOTTSWSA-N 1 2 217.700 0.886 10 0 BCAELO C/C=C/C(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000707830959 712179060 /nfs/dbraw/zinc/17/90/60/712179060.db2.gz LRUCIOIWQNBBKE-YEZKRMTDSA-N 1 2 212.293 0.352 10 0 BCAELO Cc1c(F)ncnc1NC[C@H]1C[N@H+](C)CCO1 ZINC000710153911 712246136 /nfs/dbraw/zinc/24/61/36/712246136.db2.gz NRVYFSGBSGURCN-VIFPVBQESA-N 1 2 240.282 0.667 10 0 BCAELO Cc1c(F)ncnc1NC[C@H]1C[N@@H+](C)CCO1 ZINC000710153911 712246139 /nfs/dbraw/zinc/24/61/39/712246139.db2.gz NRVYFSGBSGURCN-VIFPVBQESA-N 1 2 240.282 0.667 10 0 BCAELO CC1(C)CC[C@@H](C[N@@H+]2CCOC[C@@H]2CO)OC1 ZINC000713572157 712465308 /nfs/dbraw/zinc/46/53/08/712465308.db2.gz XVYJSMGKTFTTRD-RYUDHWBXSA-N 1 2 243.347 0.885 10 0 BCAELO CC1(C)CC[C@@H](C[N@H+]2CCOC[C@@H]2CO)OC1 ZINC000713572157 712465311 /nfs/dbraw/zinc/46/53/11/712465311.db2.gz XVYJSMGKTFTTRD-RYUDHWBXSA-N 1 2 243.347 0.885 10 0 BCAELO OC[C@@H]1C[N@@H+](C[C@@H]2CC[C@@H](C3CC3)O2)CCO1 ZINC000715542308 712526484 /nfs/dbraw/zinc/52/64/84/712526484.db2.gz XXWKNKAHXKHHRH-AVGNSLFASA-N 1 2 241.331 0.637 10 0 BCAELO OC[C@@H]1C[N@H+](C[C@@H]2CC[C@@H](C3CC3)O2)CCO1 ZINC000715542308 712526483 /nfs/dbraw/zinc/52/64/83/712526483.db2.gz XXWKNKAHXKHHRH-AVGNSLFASA-N 1 2 241.331 0.637 10 0 BCAELO CCOC(C[NH2+][C@H](C)c1cn(C)nn1)OCC ZINC000715841067 712533143 /nfs/dbraw/zinc/53/31/43/712533143.db2.gz YQIVAFBMXYNTCY-SECBINFHSA-N 1 2 242.323 0.865 10 0 BCAELO CCOC(=O)/C=C/C[NH2+][C@H](C)c1cn(C)nn1 ZINC000720567559 712852382 /nfs/dbraw/zinc/85/23/82/712852382.db2.gz ATNZFILLUCURMY-VUHVRTRXSA-N 1 2 238.291 0.585 10 0 BCAELO CCOC(=O)c1n[nH]nc1[C@](C)([NH3+])CC ZINC000685953439 538898310 /nfs/dbraw/zinc/89/83/10/538898310.db2.gz KDXSGSGPQYNOKK-SECBINFHSA-N 1 2 212.253 0.565 10 0 BCAELO NCC(F)(F)C[NH+]1C[C@@H]2CSC[C@H]2C1 ZINC000685956846 538901451 /nfs/dbraw/zinc/90/14/51/538901451.db2.gz LHMZMHBGTSAMLX-HTQZYQBOSA-N 1 2 222.304 0.875 10 0 BCAELO CCOC(=O)c1n[nH]nc1[C@H]([NH3+])CSC ZINC000685952812 538896923 /nfs/dbraw/zinc/89/69/23/538896923.db2.gz CRTQSHOAMUXFFC-RXMQYKEDSA-N 1 2 230.293 0.344 10 0 BCAELO CC(C)(C)OC(=O)[C@@H]([NH3+])[C@@H](O)c1ccccn1 ZINC000536961320 398200183 /nfs/dbraw/zinc/20/01/83/398200183.db2.gz XEIRTYBZMYPEFN-UWVGGRQHSA-N 1 2 238.287 0.784 10 0 BCAELO Cc1cc(N[C@@H](C)c2nn[nH]n2)nc(C)[nH+]1 ZINC000044931416 178180370 /nfs/dbraw/zinc/18/03/70/178180370.db2.gz OCFSMMNDIYKMGW-LURJTMIESA-N 1 2 219.252 0.780 10 0 BCAELO Cc1cc(N[C@H]2CCC[C@@H]2C(N)=O)nc[nH+]1 ZINC000301662349 178188958 /nfs/dbraw/zinc/18/89/58/178188958.db2.gz NCGPPECKVSADNI-IUCAKERBSA-N 1 2 220.276 0.851 10 0 BCAELO Cc1cc(N[C@H](C)c2nn[nH]n2)nc[nH+]1 ZINC000044931259 178187416 /nfs/dbraw/zinc/18/74/16/178187416.db2.gz MRNQUZKOJVVFGK-ZCFIWIBFSA-N 1 2 205.225 0.471 10 0 BCAELO C[C@@H](NC[C@H]1C[N@H+](C)CCO1)c1ncc[nH]1 ZINC000286279369 538943640 /nfs/dbraw/zinc/94/36/40/538943640.db2.gz VQRYKWKLBLVWKL-ZJUUUORDSA-N 1 2 224.308 0.391 10 0 BCAELO C[C@@H](NC[C@H]1C[N@@H+](C)CCO1)c1ncc[nH]1 ZINC000286279369 538943641 /nfs/dbraw/zinc/94/36/41/538943641.db2.gz VQRYKWKLBLVWKL-ZJUUUORDSA-N 1 2 224.308 0.391 10 0 BCAELO CN(C(=O)[C@@H]1COCC[NH2+]1)c1nccs1 ZINC000381603216 398254269 /nfs/dbraw/zinc/25/42/69/398254269.db2.gz OUPXBCVRIUIQSX-ZETCQYMHSA-N 1 2 227.289 0.094 10 0 BCAELO CC[C@]1(C)CSC(N[C@@H](C)C(N)=O)=[NH+]1 ZINC000070890893 361865686 /nfs/dbraw/zinc/86/56/86/361865686.db2.gz LZGKUHSCCIIYJK-IMTBSYHQSA-N 1 2 215.322 0.721 10 0 BCAELO Nc1[nH+]cnc(N[C@@H]2CCOC[C@@H]2O)c1Cl ZINC000624686984 342816127 /nfs/dbraw/zinc/81/61/27/342816127.db2.gz PAEQBDYDXUCPNS-RITPCOANSA-N 1 2 244.682 0.274 10 0 BCAELO Nc1nc[nH+]c(N[C@@H]2CCOC[C@@H]2O)c1Cl ZINC000624686984 342816128 /nfs/dbraw/zinc/81/61/28/342816128.db2.gz PAEQBDYDXUCPNS-RITPCOANSA-N 1 2 244.682 0.274 10 0 BCAELO C[N@@H+]1CCO[C@@H](CN=c2[nH]cc(Cl)s2)C1 ZINC000380361502 538989702 /nfs/dbraw/zinc/98/97/02/538989702.db2.gz YSEUKODCGCZKOB-ZETCQYMHSA-N 1 2 247.751 0.961 10 0 BCAELO C[N@H+]1CCO[C@@H](CN=c2[nH]cc(Cl)s2)C1 ZINC000380361502 538989703 /nfs/dbraw/zinc/98/97/03/538989703.db2.gz YSEUKODCGCZKOB-ZETCQYMHSA-N 1 2 247.751 0.961 10 0 BCAELO COCCc1nc(C[NH2+][C@@H](C)COC)no1 ZINC000381595057 539004878 /nfs/dbraw/zinc/00/48/78/539004878.db2.gz JGRXDHPOOYEOJO-QMMMGPOBSA-N 1 2 229.280 0.383 10 0 BCAELO Cc1[nH+]c2ccccn2c1CS(N)(=O)=O ZINC000050349749 539010577 /nfs/dbraw/zinc/01/05/77/539010577.db2.gz SERJUYILTUVGHQ-UHFFFAOYSA-N 1 2 225.273 0.431 10 0 BCAELO C[NH2+][C@@H](C(=O)OC)[C@@H](C)n1cc(Cl)cn1 ZINC000710776750 539028056 /nfs/dbraw/zinc/02/80/56/539028056.db2.gz YLFSVKXOHGHEDI-HTRCEHHLSA-N 1 2 231.683 0.859 10 0 BCAELO COC(=O)C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000042251480 361977280 /nfs/dbraw/zinc/97/72/80/361977280.db2.gz APAKGGOCHHORSB-UWVGGRQHSA-N 1 2 213.277 0.803 10 0 BCAELO COC(=O)C[N@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000042251480 361977287 /nfs/dbraw/zinc/97/72/87/361977287.db2.gz APAKGGOCHHORSB-UWVGGRQHSA-N 1 2 213.277 0.803 10 0 BCAELO Cn1nc([C@H]([NH3+])c2cccs2)nc1N ZINC000128323865 346868279 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490618124 /nfs/dbraw/zinc/61/81/24/490618124.db2.gz BUKUWPKVXXGKSA-VXNVDRBHSA-N 1 2 237.303 0.320 10 0 BCAELO CC[N@@H+]1CCO[C@H](CNCc2cn(C)cn2)C1 ZINC000310488096 491161720 /nfs/dbraw/zinc/16/17/20/491161720.db2.gz GMOUJXKVKQULDF-GFCCVEGCSA-N 1 2 238.335 0.230 10 0 BCAELO CC[N@H+]1CCO[C@H](CNCc2cn(C)cn2)C1 ZINC000310488096 491161721 /nfs/dbraw/zinc/16/17/21/491161721.db2.gz GMOUJXKVKQULDF-GFCCVEGCSA-N 1 2 238.335 0.230 10 0 BCAELO CCCc1noc(NCC[NH+]2CCOCC2)n1 ZINC000057353967 521592885 /nfs/dbraw/zinc/59/28/85/521592885.db2.gz LEHWSNXFBDQYRV-UHFFFAOYSA-N 1 2 240.307 0.766 10 0 BCAELO C[NH2+][C@@](C)(CCn1cccn1)C(=O)OC ZINC000045435208 582878911 /nfs/dbraw/zinc/87/89/11/582878911.db2.gz DLPGOUZFPQPYQO-JTQLQIEISA-N 1 2 211.265 0.424 10 0 BCAELO C[C@@](Cn1cc[nH+]c1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432432 582878984 /nfs/dbraw/zinc/87/89/84/582878984.db2.gz BRTMFSKIRLMJCF-JTQLQIEISA-N 1 2 209.249 0.478 10 0 BCAELO C[NH2+][C@H](Cn1nc(C)cc1C)C(=O)OC ZINC000045433551 582879263 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644925313 /nfs/dbraw/zinc/92/53/13/644925313.db2.gz ALCWGRICVSOSSG-XHDPSFHLSA-N 1 2 230.377 0.535 10 0 BCAELO C[S@@](=O)CCN1CC[N@H+]2CCCC[C@H]2C1 ZINC000252930396 644925316 /nfs/dbraw/zinc/92/53/16/644925316.db2.gz ALCWGRICVSOSSG-XHDPSFHLSA-N 1 2 230.377 0.535 10 0 BCAELO [NH3+][C@H](CC(=O)N[C@@H]1CCC[C@H](O)C1)C(F)F ZINC000724771767 711611665 /nfs/dbraw/zinc/61/16/65/711611665.db2.gz OGCJERFVNNUFQK-GJMOJQLCSA-N 1 2 236.262 0.389 10 0 BCAELO CN(C[C@H]1CCCO1)C(=O)C[C@H]([NH3+])C(F)F ZINC000724772934 711611926 /nfs/dbraw/zinc/61/19/26/711611926.db2.gz VEPNCYXPMOYOGV-SFYZADRCSA-N 1 2 236.262 0.606 10 0 BCAELO C/C=C/C(=O)N(C)C[C@H]1C[N@H+](C)CCO1 ZINC000707830956 712178979 /nfs/dbraw/zinc/17/89/79/712178979.db2.gz LRUCIOIWQNBBKE-ORAHPGNNSA-N 1 2 212.293 0.352 10 0 BCAELO C/C=C/C(=O)N(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000707830956 712178981 /nfs/dbraw/zinc/17/89/81/712178981.db2.gz LRUCIOIWQNBBKE-ORAHPGNNSA-N 1 2 212.293 0.352 10 0 BCAELO Cc1cc(C)[nH+]c(CN2CCO[C@@H](CO)C2)c1 ZINC000723878776 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